[(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol

C13H18BrNO4S — CID 129001945

IUPAC[(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](C)C2)cc1Br
InChIInChI=1S/C13H18BrNO4S/c1-9-6-15(7-10(9)8-16)20(17,18)11-3-4-13(19-2)12(14)5-11/h3-5,9-10,16H,6-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyGBMCWOMUSHRUHW-ZJUUUORDSA-N
MW364.26 g/mol
LogP1.71
Rot. Bonds4

About [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol

[(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol (PubChem CID 129001945) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
PubChem CID129001945
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name[(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](C)C2)cc1Br
InChIInChI=1S/C13H18BrNO4S/c1-9-6-15(7-10(9)8-16)20(17,18)11-3-4-13(19-2)12(14)5-11/h3-5,9-10,16H,6-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyGBMCWOMUSHRUHW-ZJUUUORDSA-N
XLogP1.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione
CID 129001398
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129003855
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650859
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576375
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 23961657
(2S,6S)-4-(4-bromo-3-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7366801
[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623894

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol (CID 129001945) is [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol is COc1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](C)C2)cc1Br.
What is the InChIKey of [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol?
The InChIKey is GBMCWOMUSHRUHW-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-9-6-15(7-10(9)8-16)20(17,18)11-3-4-13(19-2)12(14)5-11/h3-5,9-10,16H,6-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol?
[(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol has a molecular weight of 364.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 129001945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).