4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide

C13H11ClN2O4S — CID 7593889

IUPAC4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN2O4S/c1-9-4-2-3-5-12(9)15-21(19,20)10-6-7-11(14)13(8-10)16(17)18/h2-8,15H,1H3
InChIKeySMZZVLVYSAXXIO-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.36
Rot. Bonds4

About 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide

4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 7593889) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
PubChem CID7593889
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN2O4S/c1-9-4-2-3-5-12(9)15-21(19,20)10-6-7-11(14)13(8-10)16(17)18/h2-8,15H,1H3
InChIKeySMZZVLVYSAXXIO-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

N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377
4-chloro-N-(3-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
CID 43217809
N-(2,3-dichlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 3322444
4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 75401780
4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide
CID 5212031
N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 87933653
3-chloro-N-(2-methylphenyl)benzenesulfonamide
CID 26952259
N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 563423
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-(2-chlorophenyl)-3-methylbenzenesulfonamide
CID 839413

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide (CID 7593889) is 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide is Cc1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is SMZZVLVYSAXXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-9-4-2-3-5-12(9)15-21(19,20)10-6-7-11(14)13(8-10)16(17)18/h2-8,15H,1H3.
What are the key properties of 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide?
4-chloro-N-(2-methylphenyl)-3-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 4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7593889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).