1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine

C12H16ClFN2O2S — CID 124574941

IUPAC1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2S/c1-15-8-9-4-3-7-16(9)19(17,18)11-6-2-5-10(13)12(11)14/h2,5-6,9,15H,3-4,7-8H2,1H3/t9-/m0/s1
InChIKeyAWKTZGRPUVZGGC-VIFPVBQESA-N
MW306.79 g/mol
LogP1.85
Rot. Bonds4

About 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine

1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 124574941) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
PubChem CID124574941
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2S/c1-15-8-9-4-3-7-16(9)19(17,18)11-6-2-5-10(13)12(11)14/h2,5-6,9,15H,3-4,7-8H2,1H3/t9-/m0/s1
InChIKeyAWKTZGRPUVZGGC-VIFPVBQESA-N
XLogP1.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260781
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-[1-(2-ethylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712080
1-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990928
1-[1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263968
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712128
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990950
1-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990956
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine (CID 124574941) is 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine is CNC[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is AWKTZGRPUVZGGC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-15-8-9-4-3-7-16(9)19(17,18)11-6-2-5-10(13)12(11)14/h2,5-6,9,15H,3-4,7-8H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 306.79 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 124574941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).