N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide

C21H16ClN3O4S — CID 3854514

IUPACN-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H16ClN3O4S/c1-13(26)23-14-6-8-15(9-7-14)24-21(27)17-4-2-3-5-19(17)30-20-11-10-16(25(28)29)12-18(20)22/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyWLWKJWOXQSOQHN-UHFFFAOYSA-N
MW441.90 g/mol
LogP5.61
Rot. Bonds6

About N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide

N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide (PubChem CID 3854514) has the molecular formula C21H16ClN3O4S and a molecular weight of 441.90 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide
PubChem CID3854514
Molecular FormulaC21H16ClN3O4S
Molecular Weight441.90 g/mol
Exact Mass441.06
IUPAC NameN-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H16ClN3O4S/c1-13(26)23-14-6-8-15(9-7-14)24-21(27)17-4-2-3-5-19(17)30-20-11-10-16(25(28)29)12-18(20)22/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyWLWKJWOXQSOQHN-UHFFFAOYSA-N
XLogP5.61
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 55.61
H-Bond Donors ≤ 52
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

N-(2-chlorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1309962
N-[4-(acetylamino)phenyl]-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1310106
2-[(2-chloro-4-nitrophenyl)thio]-N-(2-ethylphenyl)benzamide
CID 2195501
N-[4-(acetylamino)phenyl]-2-[(4-nitrophenyl)sulfonyl]benzamide
CID 1310538
2-[(2-chloro-4-nitrophenyl)thio]-N-(2,5-dimethylphenyl)benzamide
CID 2195249
[4-[2-[(2-Iodophenyl)carbamoyl]phenyl]sulfanylphenyl]azinic acid
CID 71459515
N-(4-Fluorophenyl)-2-[(4-nitrophenyl)sulfanyl]benzamide
CID 1295824
N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide
CID 2807180
N-(5-chloro-2-(phenylthio)phenyl)-4-nitrobenzamide
CID 11617926
N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitrobenzamide
CID 25163407
Cambridge id 7348104
CID 1299111
2-[(4-nitrophenyl)sulfanyl]-N-phenylbenzamide
CID 1324557

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide (CID 3854514) is N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide is CC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide?
The InChIKey is WLWKJWOXQSOQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4S/c1-13(26)23-14-6-8-15(9-7-14)24-21(27)17-4-2-3-5-19(17)30-20-11-10-16(25(28)29)12-18(20)22/h2-12H,1H3,(H,23,26)(H,24,27).
What are the key properties of N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide?
N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide has a molecular weight of 441.90 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(2-chloro-4-nitrophenyl)sulfanylbenzamide is sourced from PubChem (CID 3854514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).