N-benzyl-2-(4-methylphenyl)sulfonylethanamine

C16H19NO2S — CID 10469438

IUPACN-benzyl-2-(4-methylphenyl)sulfonylethanamine
SMILESCc1ccc(S(=O)(=O)CCNCc2ccccc2)cc1
InChIInChI=1S/C16H19NO2S/c1-14-7-9-16(10-8-14)20(18,19)12-11-17-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyGHVPXVVCHQGGQL-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.56
Rot. Bonds6

About N-benzyl-2-(4-methylphenyl)sulfonylethanamine

N-benzyl-2-(4-methylphenyl)sulfonylethanamine (PubChem CID 10469438) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-benzyl-2-(4-methylphenyl)sulfonylethanamine.

Molecular Properties

Compound NameN-benzyl-2-(4-methylphenyl)sulfonylethanamine
PubChem CID10469438
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameN-benzyl-2-(4-methylphenyl)sulfonylethanamine
SMILESCc1ccc(S(=O)(=O)CCNCc2ccccc2)cc1
InChIInChI=1S/C16H19NO2S/c1-14-7-9-16(10-8-14)20(18,19)12-11-17-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyGHVPXVVCHQGGQL-UHFFFAOYSA-N
XLogP2.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-methylphenyl)sulfonylethanamine?
The IUPAC name of N-benzyl-2-(4-methylphenyl)sulfonylethanamine (CID 10469438) is N-benzyl-2-(4-methylphenyl)sulfonylethanamine.
What is the SMILES notation for N-benzyl-2-(4-methylphenyl)sulfonylethanamine?
The canonical SMILES for N-benzyl-2-(4-methylphenyl)sulfonylethanamine is Cc1ccc(S(=O)(=O)CCNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-(4-methylphenyl)sulfonylethanamine?
The InChIKey is GHVPXVVCHQGGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-14-7-9-16(10-8-14)20(18,19)12-11-17-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3.
What are the key properties of N-benzyl-2-(4-methylphenyl)sulfonylethanamine?
N-benzyl-2-(4-methylphenyl)sulfonylethanamine has a molecular weight of 289.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-methylphenyl)sulfonylethanamine is sourced from PubChem (CID 10469438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).