4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide

C21H17ClN2O4S — CID 57237760

IUPAC4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide
SMILESCc1ccccc1NC(=O)c1ccc(CS(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17ClN2O4S/c1-14-4-2-3-5-19(14)23-21(25)15-6-7-16(20(12-15)24(26)27)13-29(28)18-10-8-17(22)9-11-18/h2-12H,13H2,1H3,(H,23,25)
InChIKeyCIQOCFHYSOOZAU-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.12
Rot. Bonds6

About 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide

4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide (PubChem CID 57237760) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide
PubChem CID57237760
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide
SMILESCc1ccccc1NC(=O)c1ccc(CS(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17ClN2O4S/c1-14-4-2-3-5-19(14)23-21(25)15-6-7-16(20(12-15)24(26)27)13-29(28)18-10-8-17(22)9-11-18/h2-12H,13H2,1H3,(H,23,25)
InChIKeyCIQOCFHYSOOZAU-UHFFFAOYSA-N
XLogP5.12
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.12
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

4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide
CID 57317936
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
3-amino-N-(2-methylphenyl)-4-nitrobenzamide
CID 62682473
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667
4-amino-N-(5-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7551668
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide
CID 119440638
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174941
4-chloro-3-[(2-methylphenyl)sulfamoyl]-N-(2-nitrophenyl)benzamide
CID 2910523
4-chloro-N-[2-[[2-(2-nitrophenyl)acetyl]amino]phenyl]benzamide
CID 31969807
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide
CID 92685298

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide (CID 57237760) is 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide is Cc1ccccc1NC(=O)c1ccc(CS(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide?
The InChIKey is CIQOCFHYSOOZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-14-4-2-3-5-19(14)23-21(25)15-6-7-16(20(12-15)24(26)27)13-29(28)18-10-8-17(22)9-11-18/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide?
4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide has a molecular weight of 428.90 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 57237760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).