2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide

C24H21ClN4O4S — CID 137068604

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
SMILESCc1ccc(N(CC(=O)/N=N/c2c(O)n(C)c3ccccc23)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C24H21ClN4O4S/c1-16-12-13-17(14-20(16)25)29(34(32,33)18-8-4-3-5-9-18)15-22(30)26-27-23-19-10-6-7-11-21(19)28(2)24(23)31/h3-14,31H,15H2,1-2H3/b27-26+
InChIKeyJMAWHAIJIAVOHY-CYYJNZCTSA-N
MW496.98 g/mol
LogP5.35
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide (PubChem CID 137068604) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
PubChem CID137068604
Molecular FormulaC24H21ClN4O4S
Molecular Weight496.98 g/mol
Exact Mass496.10
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
SMILESCc1ccc(N(CC(=O)/N=N/c2c(O)n(C)c3ccccc23)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C24H21ClN4O4S/c1-16-12-13-17(14-20(16)25)29(34(32,33)18-8-4-3-5-9-18)15-22(30)26-27-23-19-10-6-7-11-21(19)28(2)24(23)31/h3-14,31H,15H2,1-2H3/b27-26+
InChIKeyJMAWHAIJIAVOHY-CYYJNZCTSA-N
XLogP5.35
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.98
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068684
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068586
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068669
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 137143472
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 137149870
N-(2-hydroxy-1-methylindol-3-yl)imino-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 135993419
2-(2,3-dichloro-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143636
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-benzyl-N-methylacetamide
CID 30170212
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(3,4-dimethylphenyl)acetamide
CID 30170238
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(2-methylanilino)acetamide
CID 3371203
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-cyclopentyl-N-methylacetamide
CID 92684263
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-bromophenyl)acetamide
CID 30170255

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide (CID 137068604) is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide is Cc1ccc(N(CC(=O)/N=N/c2c(O)n(C)c3ccccc23)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
The InChIKey is JMAWHAIJIAVOHY-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c1-16-12-13-17(14-20(16)25)29(34(32,33)18-8-4-3-5-9-18)15-22(30)26-27-23-19-10-6-7-11-21(19)28(2)24(23)31/h3-14,31H,15H2,1-2H3/b27-26+.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide has a molecular weight of 496.98 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide is sourced from PubChem (CID 137068604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).