(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine

C16H18ClNO2S — CID 83168346

IUPAC(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine
SMILESC[C@H](NCc1c(Cl)cccc1S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H18ClNO2S/c1-12(13-7-4-3-5-8-13)18-11-14-15(17)9-6-10-16(14)21(2,19)20/h3-10,12,18H,11H2,1-2H3/t12-/m0/s1
InChIKeyWXHKYCGWOCKMSS-LBPRGKRZSA-N
MW323.85 g/mol
LogP3.59
Rot. Bonds5

About (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine

(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine (PubChem CID 83168346) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine
PubChem CID83168346
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine
SMILESC[C@H](NCc1c(Cl)cccc1S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C16H18ClNO2S/c1-12(13-7-4-3-5-8-13)18-11-14-15(17)9-6-10-16(14)21(2,19)20/h3-10,12,18H,11H2,1-2H3/t12-/m0/s1
InChIKeyWXHKYCGWOCKMSS-LBPRGKRZSA-N
XLogP3.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(2,6-dichlorophenyl)methyl]-1-phenylethanamine
CID 961193
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-methylpentan-3-amine
CID 83169880
(2R)-2-[(2-chloro-6-methylsulfonylphenyl)methylamino]propan-1-ol
CID 114983164
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylpentan-2-amine
CID 83170991
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopropylethanamine
CID 83169876
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine
CID 83169673
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol
CID 83170203
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N,N-dimethylpropanamide
CID 83170987
(1S)-1-(4-bromophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 81355291
(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
N-[(2-chlorophenyl)methyl]-1-phenylethanamine
CID 2757411

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine (CID 83168346) is (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine is C[C@H](NCc1c(Cl)cccc1S(C)(=O)=O)c1ccccc1.
What is the InChIKey of (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine?
The InChIKey is WXHKYCGWOCKMSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-12(13-7-4-3-5-8-13)18-11-14-15(17)9-6-10-16(14)21(2,19)20/h3-10,12,18H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine?
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine has a molecular weight of 323.85 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 83168346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).