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

C14H14N2O4S2 — CID 2930537

IUPAC4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N2O4S2/c1-10-6-7-13(9-14(10)16(17)18)22(19,20)15-11-4-3-5-12(8-11)21-2/h3-9,15H,1-2H3
InChIKeyGJVICSGQMWGHAY-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.43
Rot. Bonds5

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

4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 2930537) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide
PubChem CID2930537
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N2O4S2/c1-10-6-7-13(9-14(10)16(17)18)22(19,20)15-11-4-3-5-12(8-11)21-2/h3-9,15H,1-2H3
InChIKeyGJVICSGQMWGHAY-UHFFFAOYSA-N
XLogP3.43
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide (CID 2930537) is 4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide is CSc1cccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is GJVICSGQMWGHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-10-6-7-13(9-14(10)16(17)18)22(19,20)15-11-4-3-5-12(8-11)21-2/h3-9,15H,1-2H3.
What are the key properties of 4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide?
4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 338.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylsulfanylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2930537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).