[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C12H17Cl2FN2O2S — CID 120777955

IUPAC[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(Cl)cc2F)C1.Cl
InChIInChI=1S/C12H16ClFN2O2S.ClH/c1-12(7-15)4-5-16(8-12)19(17,18)11-3-2-9(13)6-10(11)14;/h2-3,6H,4-5,7-8,15H2,1H3;1H
InChIKeyVPJYUYBFRFTWKO-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.26
Rot. Bonds3

About [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777955) has the molecular formula C12H17Cl2FN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777955
Molecular FormulaC12H17Cl2FN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.04
IUPAC Name[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(Cl)cc2F)C1.Cl
InChIInChI=1S/C12H16ClFN2O2S.ClH/c1-12(7-15)4-5-16(8-12)19(17,18)11-3-2-9(13)6-10(11)14;/h2-3,6H,4-5,7-8,15H2,1H3;1H
InChIKeyVPJYUYBFRFTWKO-UHFFFAOYSA-N
XLogP2.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777102
[1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778017
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777896
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(5-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777267
[1-(4-chloronaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777323
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
[1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777357
[1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777929
[1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777876
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777955) is [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(S(=O)(=O)c2ccc(Cl)cc2F)C1.Cl.
What is the InChIKey of [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is VPJYUYBFRFTWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S.ClH/c1-12(7-15)4-5-16(8-12)19(17,18)11-3-2-9(13)6-10(11)14;/h2-3,6H,4-5,7-8,15H2,1H3;1H.
What are the key properties of [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 343.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).