(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine

C13H19ClFNO2S — CID 96540416

IUPAC(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine
SMILESC[C@@H](CN(C)Cc1c(F)cccc1Cl)CS(C)(=O)=O
InChIInChI=1S/C13H19ClFNO2S/c1-10(9-19(3,17)18)7-16(2)8-11-12(14)5-4-6-13(11)15/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyASOHUBACFZWAQU-JTQLQIEISA-N
MW307.82 g/mol
LogP2.59
Rot. Bonds6

About (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine

(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine (PubChem CID 96540416) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine
PubChem CID96540416
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC Name(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine
SMILESC[C@@H](CN(C)Cc1c(F)cccc1Cl)CS(C)(=O)=O
InChIInChI=1S/C13H19ClFNO2S/c1-10(9-19(3,17)18)7-16(2)8-11-12(14)5-4-6-13(11)15/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyASOHUBACFZWAQU-JTQLQIEISA-N
XLogP2.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine (CID 96540416) is (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine is C[C@@H](CN(C)Cc1c(F)cccc1Cl)CS(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine?
The InChIKey is ASOHUBACFZWAQU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-10(9-19(3,17)18)7-16(2)8-11-12(14)5-4-6-13(11)15/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine?
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine has a molecular weight of 307.82 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 96540416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).