1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine

C13H18BrFN2O3S — CID 120712180

IUPAC1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1S(=O)(=O)c1cc(F)c(Br)cc1OC
InChIInChI=1S/C13H18BrFN2O3S/c1-16-8-9-4-3-5-17(9)21(18,19)13-7-11(15)10(14)6-12(13)20-2/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyPYIFEOICQIRGGR-UHFFFAOYSA-N
MW381.27 g/mol
LogP1.97
Rot. Bonds5

About 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine

1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 120712180) has the molecular formula C13H18BrFN2O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
PubChem CID120712180
Molecular FormulaC13H18BrFN2O3S
Molecular Weight381.27 g/mol
Exact Mass380.02
IUPAC Name1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1S(=O)(=O)c1cc(F)c(Br)cc1OC
InChIInChI=1S/C13H18BrFN2O3S/c1-16-8-9-4-3-5-17(9)21(18,19)13-7-11(15)10(14)6-12(13)20-2/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyPYIFEOICQIRGGR-UHFFFAOYSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991352
1-[1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991224
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712128
1-[(2R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124687563
1-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991298
1-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990956
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990894
1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 124685807
N-methyl-1-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63249919

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine (CID 120712180) is 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine is CNCC1CCCN1S(=O)(=O)c1cc(F)c(Br)cc1OC.
What is the InChIKey of 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is PYIFEOICQIRGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S/c1-16-8-9-4-3-5-17(9)21(18,19)13-7-11(15)10(14)6-12(13)20-2/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 381.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 120712180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).