ISDA: 23XO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E6E

IUPAC Name: ~{N}-carbamimidoyl-2-methyl-4,5-bis(methylsulfonyl)benzamide

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: C11 H15 N3 O5 S2

Molecular weight: 333.384

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-carbamimidoyl-2-methyl-4,5-bis(methylsulfonyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)
InChIKey	InChI	1.06	GROMEQPXDKRRIE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(cc1C(=O)NC(N)=N)[S](C)(=O)=O)[S](C)(=O)=O
SMILES	CACTVS	3.385	Cc1cc(c(cc1C(=O)NC(N)=N)[S](C)(=O)=O)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\N)/NC(=O)c1cc(c(cc1C)S(=O)(=O)C)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C(=O)NC(=N)N)S(=O)(=O)C)S(=O)(=O)C

Chemical Database Mapping