3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide

C15H13ClN6O4S2 — CID 38892727

IUPAC3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCSc1nnnn1-c1cccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13ClN6O4S2/c1-9-13(16)7-12(8-14(9)22(23)24)28(25,26)18-10-4-3-5-11(6-10)21-15(27-2)17-19-20-21/h3-8,18H,1-2H3
InChIKeyVOEAFKCGDSXKKT-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.06
Rot. Bonds6

About 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide

3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 38892727) has the molecular formula C15H13ClN6O4S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID38892727
Molecular FormulaC15H13ClN6O4S2
Molecular Weight440.89 g/mol
Exact Mass440.01
IUPAC Name3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCSc1nnnn1-c1cccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13ClN6O4S2/c1-9-13(16)7-12(8-14(9)22(23)24)28(25,26)18-10-4-3-5-11(6-10)21-15(27-2)17-19-20-21/h3-8,18H,1-2H3
InChIKeyVOEAFKCGDSXKKT-UHFFFAOYSA-N
XLogP3.06
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 24663047
2,5-difluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzenesulfonamide
CID 38771727
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 43069570
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 47783759
4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide
CID 39127432
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
CID 18289582
4-methoxy-3-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 55603694

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide (CID 38892727) is 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide is CSc1nnnn1-c1cccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is VOEAFKCGDSXKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O4S2/c1-9-13(16)7-12(8-14(9)22(23)24)28(25,26)18-10-4-3-5-11(6-10)21-15(27-2)17-19-20-21/h3-8,18H,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide?
3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 440.89 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 38892727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).