[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine

C12H15BrClFN2O2S — CID 120777102

IUPAC[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2cc(Cl)c(Br)cc2F)C1
InChIInChI=1S/C12H15BrClFN2O2S/c1-12(6-16)2-3-17(7-12)20(18,19)11-5-9(14)8(13)4-10(11)15/h4-5H,2-3,6-7,16H2,1H3
InChIKeyUQLLVDANIDDQKG-UHFFFAOYSA-N
MW385.69 g/mol
LogP2.60
Rot. Bonds3

About [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine

[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120777102) has the molecular formula C12H15BrClFN2O2S and a molecular weight of 385.69 g/mol. Its IUPAC name is [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120777102
Molecular FormulaC12H15BrClFN2O2S
Molecular Weight385.69 g/mol
Exact Mass383.97
IUPAC Name[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2cc(Cl)c(Br)cc2F)C1
InChIInChI=1S/C12H15BrClFN2O2S/c1-12(6-16)2-3-17(7-12)20(18,19)11-5-9(14)8(13)4-10(11)15/h4-5H,2-3,6-7,16H2,1H3
InChIKeyUQLLVDANIDDQKG-UHFFFAOYSA-N
XLogP2.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 52.60
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-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778017
[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777955
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777896
[1-(4-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778219
[1-(5-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777267
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777756
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755
[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-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777197
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine (CID 120777102) is [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(S(=O)(=O)c2cc(Cl)c(Br)cc2F)C1.
What is the InChIKey of [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is UQLLVDANIDDQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O2S/c1-12(6-16)2-3-17(7-12)20(18,19)11-5-9(14)8(13)4-10(11)15/h4-5H,2-3,6-7,16H2,1H3.
What are the key properties of [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 385.69 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).