3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide

C14H13ClN2O4S2 — CID 27993350

IUPAC3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13ClN2O4S2/c1-9-13(15)7-12(8-14(9)17(18)19)23(20,21)16-10-4-3-5-11(6-10)22-2/h3-8,16H,1-2H3
InChIKeySPQYREAUVYVYAT-UHFFFAOYSA-N
MW372.86 g/mol
LogP4.08
Rot. Bonds5

About 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide

3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide (PubChem CID 27993350) has the molecular formula C14H13ClN2O4S2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
PubChem CID27993350
Molecular FormulaC14H13ClN2O4S2
Molecular Weight372.86 g/mol
Exact Mass372.00
IUPAC Name3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13ClN2O4S2/c1-9-13(15)7-12(8-14(9)17(18)19)23(20,21)16-10-4-3-5-11(6-10)22-2/h3-8,16H,1-2H3
InChIKeySPQYREAUVYVYAT-UHFFFAOYSA-N
XLogP4.08
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 54.08
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

3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 38892727
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
3-chloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 24663047
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8514887
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 47783759
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
CID 18289582

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide (CID 27993350) is 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide is CSc1cccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is SPQYREAUVYVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S2/c1-9-13(15)7-12(8-14(9)17(18)19)23(20,21)16-10-4-3-5-11(6-10)22-2/h3-8,16H,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide?
3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 372.86 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 27993350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).