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

C12H16BrFN2O2S — CID 120777756

IUPAC[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H16BrFN2O2S/c1-12(7-15)4-5-16(8-12)19(17,18)9-2-3-10(13)11(14)6-9/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyNTXWNVPNSGWIQK-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.95
Rot. Bonds3

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

[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120777756) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is [1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120777756
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H16BrFN2O2S/c1-12(7-15)4-5-16(8-12)19(17,18)9-2-3-10(13)11(14)6-9/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyNTXWNVPNSGWIQK-UHFFFAOYSA-N
XLogP1.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755
[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-(4-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778219
[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777804
[1-(5-bromo-2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778017
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
CID 120777942
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777102
[3-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778301
[1-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777209

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine (CID 120777756) is [1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1.
What is the InChIKey of [1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is NTXWNVPNSGWIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-12(7-15)4-5-16(8-12)19(17,18)9-2-3-10(13)11(14)6-9/h2-3,6H,4-5,7-8,15H2,1H3.
What are the key properties of [1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 351.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).