ISDA: 9RFL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFK

IUPAC Name: (2~{R})-2-[4-(2-methylpropyl)phenyl]-~{N}-(2-sulfamoylethyl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H24 N2 O3 S

Molecular weight: 312.428

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-[4-(2-methylpropyl)phenyl]-~{N}-(2-sulfamoylethyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H24N2O3S/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(18)17-8-9-21(16,19)20/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)(H2,16,19,20)/t12-/m1/s1
InChIKey	InChI	1.06	FDWMQXOAKMHLQU-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NCC[S](N)(=O)=O
SMILES	CACTVS	3.385	CC(C)Cc1ccc(cc1)[CH](C)C(=O)NCC[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccc(cc1)CC(C)C)C(=O)NCCS(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Cc1ccc(cc1)C(C)C(=O)NCCS(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	141592209