[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine

C12H16ClFN2O2S — CID 119971913

IUPAC[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCC(CN)C2)c(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O2S/c1-8-4-12(10(13)5-11(8)14)19(17,18)16-3-2-9(6-15)7-16/h4-5,9H,2-3,6-7,15H2,1H3
InChIKeyGMSCUTSHVXPNKK-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.76
Rot. Bonds3

About [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine

[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 119971913) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID119971913
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCC(CN)C2)c(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O2S/c1-8-4-12(10(13)5-11(8)14)19(17,18)16-3-2-9(6-15)7-16/h4-5,9H,2-3,6-7,15H2,1H3
InChIKeyGMSCUTSHVXPNKK-UHFFFAOYSA-N
XLogP1.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977593
[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119963938
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978143
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972159
[1-(2,5-dichloro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972086
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779646
[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971817
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
[1-(2-chloro-5-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971958
[1-(2,5-difluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030656

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine (CID 119971913) is [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine is Cc1cc(S(=O)(=O)N2CCC(CN)C2)c(Cl)cc1F.
What is the InChIKey of [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is GMSCUTSHVXPNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-8-4-12(10(13)5-11(8)14)19(17,18)16-3-2-9(6-15)7-16/h4-5,9H,2-3,6-7,15H2,1H3.
What are the key properties of [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 306.79 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119971913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).