(1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine

C21H22N2O2S — CID 67042946

IUPAC(1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine
SMILESCc1ccccc1S(=O)(=O)c1ccc([C@H](N)[C@@H](N)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O2S/c1-15-7-5-6-10-19(15)26(24,25)18-13-11-17(12-14-18)21(23)20(22)16-8-3-2-4-9-16/h2-14,20-21H,22-23H2,1H3/t20-,21-/m0/s1
InChIKeyGKHJDRHJFBZVSJ-SFTDATJTSA-N
MW366.49 g/mol
LogP3.53
Rot. Bonds5

About (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine

(1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine (PubChem CID 67042946) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine
PubChem CID67042946
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine
SMILESCc1ccccc1S(=O)(=O)c1ccc([C@H](N)[C@@H](N)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O2S/c1-15-7-5-6-10-19(15)26(24,25)18-13-11-17(12-14-18)21(23)20(22)16-8-3-2-4-9-16/h2-14,20-21H,22-23H2,1H3/t20-,21-/m0/s1
InChIKeyGKHJDRHJFBZVSJ-SFTDATJTSA-N
XLogP3.53
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine?
The IUPAC name of (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine (CID 67042946) is (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine?
The canonical SMILES for (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine is Cc1ccccc1S(=O)(=O)c1ccc([C@H](N)[C@@H](N)c2ccccc2)cc1.
What is the InChIKey of (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine?
The InChIKey is GKHJDRHJFBZVSJ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15-7-5-6-10-19(15)26(24,25)18-13-11-17(12-14-18)21(23)20(22)16-8-3-2-4-9-16/h2-14,20-21H,22-23H2,1H3/t20-,21-/m0/s1.
What are the key properties of (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine?
(1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine has a molecular weight of 366.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[4-(2-methylphenyl)sulfonylphenyl]-2-phenylethane-1,2-diamine is sourced from PubChem (CID 67042946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).