2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide

C21H18ClN3O5S — CID 1252853

IUPAC2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide
SMILESCc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O5S/c1-15-4-2-6-18(12-15)24(31(29,30)20-10-8-16(22)9-11-20)14-21(26)23-17-5-3-7-19(13-17)25(27)28/h2-13H,14H2,1H3,(H,23,26)
InChIKeyOZVHKQNQHZZKAP-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.39
Rot. Bonds7

About 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide

2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide (PubChem CID 1252853) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide
PubChem CID1252853
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide
SMILESCc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O5S/c1-15-4-2-6-18(12-15)24(31(29,30)20-10-8-16(22)9-11-20)14-21(26)23-17-5-3-7-19(13-17)25(27)28/h2-13H,14H2,1H3,(H,23,26)
InChIKeyOZVHKQNQHZZKAP-UHFFFAOYSA-N
XLogP4.39
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(3-nitrophenyl)acetamide
CID 2235517
2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2228425
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1306878
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034281
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 126412342
N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889987
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,6-difluorophenyl)acetamide
CID 3284151
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 126411792
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 126386851
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
CID 126035131

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide (CID 1252853) is 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide is Cc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide?
The InChIKey is OZVHKQNQHZZKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-15-4-2-6-18(12-15)24(31(29,30)20-10-8-16(22)9-11-20)14-21(26)23-17-5-3-7-19(13-17)25(27)28/h2-13H,14H2,1H3,(H,23,26).
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide?
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide has a molecular weight of 459.91 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1252853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).