ISDA: 9SW7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQ5

IUPAC Name: 4-ethoxy-3-(1-methyl-7-oxidanylidene-3-propyl-6~{H}-pyrazolo[4,3-d]pyrimidin-5-yl)-~{N}-[(4-sulfamoylphenyl)methyl]benzenesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)nc2cn[nH]c12

InChI: InChI=1S/C18H15N5O3S/c24-18-16-15(11-19-23-16)21-17(22-18)13-7-4-8-14(9-13)27(25,26)20-10-12-5-2-1-3-6-12/h1-9,11,20H,10H2,(H,19,23)(H,21,22,24)

InChI Key: KGAXLLWPKYHHOZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H28 N6 O6 S2

Molecular weight: 560.646

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 14

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-ethoxy-3-(1-methyl-7-oxidanylidene-3-propyl-6~{H}-pyrazolo[4,3-d]pyrimidin-5-yl)-~{N}-[(4-sulfamoylphenyl)methyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H28N6O6S2/c1-4-6-19-21-22(30(3)29-19)24(31)28-23(27-21)18-13-17(11-12-20(18)36-5-2)38(34,35)26-14-15-7-9-16(10-8-15)37(25,32)33/h7-13,26H,4-6,14H2,1-3H3,(H2,25,32,33)(H,27,28,31)
InChIKey	InChI	1.06	OOFDDNNXVSJDEG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)NCc4ccc(cc4)[S](N)(=O)=O
SMILES	CACTVS	3.385	CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)NCc4ccc(cc4)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NCc4ccc(cc4)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NCc4ccc(cc4)S(=O)(=O)N

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