ISDA: 1ZFK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NR2

IUPAC Name: N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)NS(=O)(=O)c1ccccc1

InChI: InChI=1S/C13H12N2O3S/c16-13(14-11-7-3-1-4-8-11)15-19(17,18)12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

InChI Key: RLXNWBVDCNYQJV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 N3 O5 S2

Molecular weight: 369.416

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	4-methyl-N-[(4-sulfamoylphenyl)carbamoyl]benzenesulfonamide
OpenEye OEToolkits	1.5.0	3-(4-methylphenyl)sulfonyl-1-(4-sulfamoylphenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc(cc1)C)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(cc2)[S](N)(=O)=O
SMILES	CACTVS	3.341	Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(cc2)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
InChIKey	InChI	1.03	HDCXQTPVTAIPNZ-UHFFFAOYSA-N

Chemical Database Mapping