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

C16H20N2O2S — CID 4718087

IUPAC4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N2O2S/c1-13-2-4-15(5-3-13)12-18-11-10-14-6-8-16(9-7-14)21(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)
InChIKeyMRGAHUUIVNDLJL-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.97
Rot. Bonds6

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

4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 4718087) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID4718087
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N2O2S/c1-13-2-4-15(5-3-13)12-18-11-10-14-6-8-16(9-7-14)21(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)
InChIKeyMRGAHUUIVNDLJL-UHFFFAOYSA-N
XLogP1.97
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide (CID 4718087) is 4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide is Cc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is MRGAHUUIVNDLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-13-2-4-15(5-3-13)12-18-11-10-14-6-8-16(9-7-14)21(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20).
What are the key properties of 4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 304.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4718087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).