4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide

C20H15ClN2O5S2 — CID 4121561

IUPAC4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide
SMILESCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O5S2/c1-29-17-8-4-3-7-15(17)22-20(24)13-10-11-19(16(12-13)23(25)26)30(27,28)18-9-5-2-6-14(18)21/h2-12H,1H3,(H,22,24)
InChIKeyQJBAGAHZUIOUBD-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.06
Rot. Bonds6

About 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide

4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide (PubChem CID 4121561) has the molecular formula C20H15ClN2O5S2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide
PubChem CID4121561
Molecular FormulaC20H15ClN2O5S2
Molecular Weight462.94 g/mol
Exact Mass462.01
IUPAC Name4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide
SMILESCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O5S2/c1-29-17-8-4-3-7-15(17)22-20(24)13-10-11-19(16(12-13)23(25)26)30(27,28)18-9-5-2-6-14(18)21/h2-12H,1H3,(H,22,24)
InChIKeyQJBAGAHZUIOUBD-UHFFFAOYSA-N
XLogP5.06
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.06
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

N-(2-chlorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1309962
N-[4-(acetylamino)phenyl]-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1310106
N-(4-fluorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1310552
4-[2-(4-Methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573090
4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide
CID 4293949
1-{4-[(2-Chlorophenyl)sulfonyl]-3-nitrobenzoyl}azepane
CID 4293958
4-(4-Chlorobenzenesulfonyl)-3-acetamido-N-[(4-methylphenyl)methyl]benzamide
CID 4549288
1-Benzyl-4-{4-[(3-chlorophenyl)sulfonyl]-3-nitrobenzoyl}piperazine
CID 12004882
3-(acetylamino)-4-[(4-chlorophenyl)sulfonyl]-N-methylbenzamide
CID 4296219
2-[(2-chloro-4-nitrophenyl)thio]-N-(2,5-dimethylphenyl)benzamide
CID 2195249
N-[4-(acetylamino)phenyl]-2-[(2-chloro-4-nitrophenyl)thio]benzamide
CID 3854514
N-Benzyl-3-butanamido-4-(4-chlorobenzenesulfonyl)benzamide
CID 4246708

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide (CID 4121561) is 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide is CSc1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide?
The InChIKey is QJBAGAHZUIOUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S2/c1-29-17-8-4-3-7-15(17)22-20(24)13-10-11-19(16(12-13)23(25)26)30(27,28)18-9-5-2-6-14(18)21/h2-12H,1H3,(H,22,24).
What are the key properties of 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide?
4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide has a molecular weight of 462.94 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-N-(2-methylsulfanylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 4121561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).