[1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C12H16BrClF2N2O2S — CID 120778017

IUPAC[1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1.Cl
InChIInChI=1S/C12H15BrF2N2O2S.ClH/c1-12(6-16)2-3-17(7-12)20(18,19)11-4-8(13)9(14)5-10(11)15;/h4-5H,2-3,6-7,16H2,1H3;1H
InChIKeyNVGSIUVHEKUPAB-UHFFFAOYSA-N
MW405.69 g/mol
LogP2.51
Rot. Bonds3

About [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120778017) has the molecular formula C12H16BrClF2N2O2S and a molecular weight of 405.69 g/mol. Its IUPAC name is [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120778017
Molecular FormulaC12H16BrClF2N2O2S
Molecular Weight405.69 g/mol
Exact Mass403.98
IUPAC Name[1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1.Cl
InChIInChI=1S/C12H15BrF2N2O2S.ClH/c1-12(6-16)2-3-17(7-12)20(18,19)11-4-8(13)9(14)5-10(11)15;/h4-5H,2-3,6-7,16H2,1H3;1H
InChIKeyNVGSIUVHEKUPAB-UHFFFAOYSA-N
XLogP2.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777102
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777756
[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777955
[1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777929
[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777197
[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-(5-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777267
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[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

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120778017) is [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1.Cl.
What is the InChIKey of [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is NVGSIUVHEKUPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2S.ClH/c1-12(6-16)2-3-17(7-12)20(18,19)11-4-8(13)9(14)5-10(11)15;/h4-5H,2-3,6-7,16H2,1H3;1H.
What are the key properties of [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 405.69 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120778017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).