4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide

C16H20N2O2S2 — CID 4719675

IUPAC4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCSc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N2O2S2/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)
InChIKeyJUBMILSSQMNPKL-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.39
Rot. Bonds7

About 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 4719675) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID4719675
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCSc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N2O2S2/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)
InChIKeyJUBMILSSQMNPKL-UHFFFAOYSA-N
XLogP2.39
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide (CID 4719675) is 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide is CSc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is JUBMILSSQMNPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20).
What are the key properties of 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 336.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4719675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).