[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine

C12H17BrN2O3S — CID 124688419

IUPAC[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine
SMILESCOc1ccc(Br)c(S(=O)(=O)N2CCC[C@H]2CN)c1
InChIInChI=1S/C12H17BrN2O3S/c1-18-10-4-5-11(13)12(7-10)19(16,17)15-6-2-3-9(15)8-14/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1
InChIKeyJDFJUCGTTVUDGR-VIFPVBQESA-N
MW349.25 g/mol
LogP1.57
Rot. Bonds4

About [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine

[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine (PubChem CID 124688419) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine
PubChem CID124688419
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine
SMILESCOc1ccc(Br)c(S(=O)(=O)N2CCC[C@H]2CN)c1
InChIInChI=1S/C12H17BrN2O3S/c1-18-10-4-5-11(13)12(7-10)19(16,17)15-6-2-3-9(15)8-14/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1
InChIKeyJDFJUCGTTVUDGR-VIFPVBQESA-N
XLogP1.57
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124688201
[(2S)-1-(2-bromo-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124701057
[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963828
[(2R)-1-(2-amino-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212272
[(2R)-1-(5-amino-2-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212229
1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974856
[1-(3-bromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988723
[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969412
[1-(2,4,6-trimethoxyphenyl)sulfonylpiperidin-2-yl]methanamine
CID 120874755
[(2R)-1-(5-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124702661
2-benzyl-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine
CID 51335834
[1-(2,5-dibromothiophen-3-yl)sulfonylpyrrolidin-2-yl]methanamine
CID 113284428

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine?
The IUPAC name of [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine (CID 124688419) is [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine?
The canonical SMILES for [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine is COc1ccc(Br)c(S(=O)(=O)N2CCC[C@H]2CN)c1.
What is the InChIKey of [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine?
The InChIKey is JDFJUCGTTVUDGR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-18-10-4-5-11(13)12(7-10)19(16,17)15-6-2-3-9(15)8-14/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine?
[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine has a molecular weight of 349.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 124688419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).