2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide

C13H11ClN2O4S — CID 2844050

IUPAC2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C13H11ClN2O4S/c1-9-2-4-10(5-3-9)15-21(19,20)13-8-11(16(17)18)6-7-12(13)14/h2-8,15H,1H3
InChIKeyMNYAXJNMERPEGU-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.36
Rot. Bonds4

About 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide

2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide (PubChem CID 2844050) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
PubChem CID2844050
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C13H11ClN2O4S/c1-9-2-4-10(5-3-9)15-21(19,20)13-8-11(16(17)18)6-7-12(13)14/h2-8,15H,1H3
InChIKeyMNYAXJNMERPEGU-UHFFFAOYSA-N
XLogP3.36
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.36
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-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774128
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3728349
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18268802
2-chloro-N-(1-methylcyclopropyl)-5-nitrobenzenesulfonamide
CID 113485393
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide (CID 2844050) is 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is MNYAXJNMERPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-9-2-4-10(5-3-9)15-21(19,20)13-8-11(16(17)18)6-7-12(13)14/h2-8,15H,1H3.
What are the key properties of 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide?
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 326.76 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2844050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).