2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide

C17H18ClN3O6S — CID 45372277

IUPAC2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1Cl
InChIInChI=1S/C17H18ClN3O6S/c1-11-14(5-4-6-15(11)21(23)24)19-17(22)10-20(2)28(25,26)12-7-8-16(27-3)13(18)9-12/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyNQDBKYCZZUYIFH-UHFFFAOYSA-N
MW427.87 g/mol
LogP2.82
Rot. Bonds7

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide

2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 45372277) has the molecular formula C17H18ClN3O6S and a molecular weight of 427.87 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID45372277
Molecular FormulaC17H18ClN3O6S
Molecular Weight427.87 g/mol
Exact Mass427.06
IUPAC Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1Cl
InChIInChI=1S/C17H18ClN3O6S/c1-11-14(5-4-6-15(11)21(23)24)19-17(22)10-20(2)28(25,26)12-7-8-16(27-3)13(18)9-12/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyNQDBKYCZZUYIFH-UHFFFAOYSA-N
XLogP2.82
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 4989324
N-(4-chloro-2,5-dimethoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 2202394
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45371831
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 4679421
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 41168645
2-(2-methoxy-5-nitroanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26415999
N-(2-chloro-4-methylphenyl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 112788630
3-[methoxy(methyl)sulfamoyl]-N-(2-methyl-3-nitrophenyl)benzamide
CID 9270787
N-(3-chlorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3600540
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2226538
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 2709829
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 26796718

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide (CID 45372277) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is NQDBKYCZZUYIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O6S/c1-11-14(5-4-6-15(11)21(23)24)19-17(22)10-20(2)28(25,26)12-7-8-16(27-3)13(18)9-12/h4-9H,10H2,1-3H3,(H,19,22).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 427.87 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 45372277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).