4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide

C14H16N2O2S2 — CID 834640

IUPAC4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide
SMILESCSc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C14H16N2O2S2/c1-19-13-6-2-11(3-7-13)10-16-12-4-8-14(9-5-12)20(15,17)18/h2-9,16H,10H2,1H3,(H2,15,17,18)
InChIKeyKNQPJSXVTMEVAQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.67
Rot. Bonds5

About 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide

4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide (PubChem CID 834640) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide
PubChem CID834640
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide
SMILESCSc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C14H16N2O2S2/c1-19-13-6-2-11(3-7-13)10-16-12-4-8-14(9-5-12)20(15,17)18/h2-9,16H,10H2,1H3,(H2,15,17,18)
InChIKeyKNQPJSXVTMEVAQ-UHFFFAOYSA-N
XLogP2.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide (CID 834640) is 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide is CSc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide?
The InChIKey is KNQPJSXVTMEVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-19-13-6-2-11(3-7-13)10-16-12-4-8-14(9-5-12)20(15,17)18/h2-9,16H,10H2,1H3,(H2,15,17,18).
What are the key properties of 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide?
4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide has a molecular weight of 308.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 834640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).