4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide

C13H11ClN2O6S2 — CID 8842745

IUPAC4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H11ClN2O6S2/c1-23(19,20)10-4-2-3-9(7-10)15-24(21,22)11-5-6-12(14)13(8-11)16(17)18/h2-8,15H,1H3
InChIKeyVPLMPZQPMNMUIF-UHFFFAOYSA-N
MW390.83 g/mol
LogP2.45
Rot. Bonds5

About 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide

4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 8842745) has the molecular formula C13H11ClN2O6S2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
PubChem CID8842745
Molecular FormulaC13H11ClN2O6S2
Molecular Weight390.83 g/mol
Exact Mass389.97
IUPAC Name4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H11ClN2O6S2/c1-23(19,20)10-4-2-3-9(7-10)15-24(21,22)11-5-6-12(14)13(8-11)16(17)18/h2-8,15H,1H3
InChIKeyVPLMPZQPMNMUIF-UHFFFAOYSA-N
XLogP2.45
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.45
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

4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26969002
3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
4-chloro-N-(3-morpholin-4-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26952653
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
CID 8523387
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
CID 59982386
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334931
3,5-dichloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523386
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
N-(3-chlorophenyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82813222

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide (CID 8842745) is 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide is CS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is VPLMPZQPMNMUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O6S2/c1-23(19,20)10-4-2-3-9(7-10)15-24(21,22)11-5-6-12(14)13(8-11)16(17)18/h2-8,15H,1H3.
What are the key properties of 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide?
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 390.83 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 8842745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).