2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide

C21H17ClN2O3S — CID 2195249

IUPAC2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide
SMILESCc1ccc(C)c(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C21H17ClN2O3S/c1-13-7-8-14(2)18(11-13)23-21(25)16-5-3-4-6-19(16)28-20-10-9-15(24(26)27)12-17(20)22/h3-12H,1-2H3,(H,23,25)
InChIKeyQBXODYTXYMHBGN-UHFFFAOYSA-N
MW412.90 g/mol
LogP6.27
Rot. Bonds5

About 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide

2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide (PubChem CID 2195249) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide
PubChem CID2195249
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide
SMILESCc1ccc(C)c(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C21H17ClN2O3S/c1-13-7-8-14(2)18(11-13)23-21(25)16-5-3-4-6-19(16)28-20-10-9-15(24(26)27)12-17(20)22/h3-12H,1-2H3,(H,23,25)
InChIKeyQBXODYTXYMHBGN-UHFFFAOYSA-N
XLogP6.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chloro-4-nitrophenyl)thio]-N-(2-ethylphenyl)benzamide
CID 2195501
4-chloro-N-{2-methyl-4-[(phenylthio)methyl]phenyl}-3-nitrobenzamide
CID 2289505
N-[4-(acetylamino)phenyl]-2-[(2-chloro-4-nitrophenyl)thio]benzamide
CID 3854514
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
N-{4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl}-3-nitrobenzamide
CID 1320285
2-[(4-nitrophenyl)sulfanyl]-N-phenylbenzamide
CID 1324557
Cambridge id 6737447
CID 1332255
4-(2-Chlorobenzenesulfonyl)-N-[2-(methylsulfanyl)phenyl]-3-nitrobenzamide
CID 4121561
N-[4-(acetylamino)phenyl]-2-[(4-nitrophenyl)sulfanyl]benzamide
CID 5006307

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide (CID 2195249) is 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide is Cc1ccc(C)c(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide?
The InChIKey is QBXODYTXYMHBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-13-7-8-14(2)18(11-13)23-21(25)16-5-3-4-6-19(16)28-20-10-9-15(24(26)27)12-17(20)22/h3-12H,1-2H3,(H,23,25).
What are the key properties of 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide?
2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide has a molecular weight of 412.90 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)sulfanyl-N-(2,5-dimethylphenyl)benzamide is sourced from PubChem (CID 2195249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).