ISDA: 5CR5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: EL1

IUPAC Name: 3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cccs1)N1CC[C@@H](Oc2cccc(-c3ccccc3)c2)C1

InChI: InChI=1S/C21H19NO2S/c23-21(20-10-5-13-25-20)22-12-11-19(15-22)24-18-9-4-8-17(14-18)16-6-2-1-3-7-16/h1-10,13-14,19H,11-12,15H2/t19-/m1/s1

InChI Key: GUNHYMHZQXXSNQ-LJQANCHMSA-N

Physiochemical Descriptor:

Formula: C24 H24 Br N3 O5 S2

Molecular weight: 578.498

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide
OpenEye OEToolkits	1.9.2	2-[(3R)-1-(5-bromanylthiophen-2-yl)carbonylpyrrolidin-3-yl]oxy-N-methyl-4-[2-(methylsulfonylamino)phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(C)=O
InChI	InChI	1.03	InChI=1S/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/m1/s1
InChIKey	InChI	1.03	YDBFEELXWGATBW-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccc(cc1O[C@@H]2CCN(C2)C(=O)c3sc(Br)cc3)c4ccccc4N[S](C)(=O)=O
SMILES	CACTVS	3.385	CNC(=O)c1ccc(cc1O[CH]2CCN(C2)C(=O)c3sc(Br)cc3)c4ccccc4N[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CNC(=O)c1ccc(cc1O[C@@H]2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(=O)C
SMILES	OpenEye OEToolkits	1.9.2	CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	91826695
ZINC	ZINC000263621257