N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide

C20H15ClN2O5S — CID 2800266

IUPACN-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN2O5S/c1-13-2-9-17(10-3-13)29(27,28)19-11-4-14(12-18(19)23(25)26)20(24)22-16-7-5-15(21)6-8-16/h2-12H,1H3,(H,22,24)
InChIKeyQUVSXJZDXQMWMX-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.64
Rot. Bonds5

About N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide

N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide (PubChem CID 2800266) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide
PubChem CID2800266
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC NameN-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN2O5S/c1-13-2-9-17(10-3-13)29(27,28)19-11-4-14(12-18(19)23(25)26)20(24)22-16-7-5-15(21)6-8-16/h2-12H,1H3,(H,22,24)
InChIKeyQUVSXJZDXQMWMX-UHFFFAOYSA-N
XLogP4.64
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.64
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-chloro-5-nitrophenyl)(10H-phenothiazin-10-yl)methanone
CID 1421194
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
N-[4-(butylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
CID 2187319
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
10-benzyl-N~8~-(4-chlorophenyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16009937
4-chloro-N-[3-[methyl(phenyl)sulfamoyl]phenyl]-3-nitrobenzamide
CID 16253041

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
The IUPAC name of N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide (CID 2800266) is N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide is Cc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
The InChIKey is QUVSXJZDXQMWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c1-13-2-9-17(10-3-13)29(27,28)19-11-4-14(12-18(19)23(25)26)20(24)22-16-7-5-15(21)6-8-16/h2-12H,1H3,(H,22,24).
What are the key properties of N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide?
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide has a molecular weight of 430.87 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-3-nitrobenzamide is sourced from PubChem (CID 2800266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).