N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine

C22H23NO2S — CID 134934996

IUPACN-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine
SMILESCc1ccc(S(=O)(=O)CC(NCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23NO2S/c1-18-12-14-21(15-13-18)26(24,25)17-22(20-10-6-3-7-11-20)23-16-19-8-4-2-5-9-19/h2-15,22-23H,16-17H2,1H3
InChIKeyHLRZCVGJBXORNK-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.30
Rot. Bonds7

About N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine

N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine (PubChem CID 134934996) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine.

Molecular Properties

Compound NameN-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine
PubChem CID134934996
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC NameN-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine
SMILESCc1ccc(S(=O)(=O)CC(NCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23NO2S/c1-18-12-14-21(15-13-18)26(24,25)17-22(20-10-6-3-7-11-20)23-16-19-8-4-2-5-9-19/h2-15,22-23H,16-17H2,1H3
InChIKeyHLRZCVGJBXORNK-UHFFFAOYSA-N
XLogP4.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine?
The IUPAC name of N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine (CID 134934996) is N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine.
What is the SMILES notation for N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine?
The canonical SMILES for N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine is Cc1ccc(S(=O)(=O)CC(NCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine?
The InChIKey is HLRZCVGJBXORNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-18-12-14-21(15-13-18)26(24,25)17-22(20-10-6-3-7-11-20)23-16-19-8-4-2-5-9-19/h2-15,22-23H,16-17H2,1H3.
What are the key properties of N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine?
N-benzyl-2-(4-methylphenyl)sulfonyl-1-phenylethanamine has a molecular weight of 365.50 g/mol, XLogP of 4.30, 7 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)sulfonyl-1-phenylethanamine is sourced from PubChem (CID 134934996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).