[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol

C13H18BrNO4S — CID 103541087

IUPAC[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
SMILESCOC1CCN(S(=O)(=O)c2cc(CO)cc(Br)c2C)C1
InChIInChI=1S/C13H18BrNO4S/c1-9-12(14)5-10(8-16)6-13(9)20(17,18)15-4-3-11(7-15)19-2/h5-6,11,16H,3-4,7-8H2,1-2H3
InChIKeyBBOQGRJKOHWOQW-UHFFFAOYSA-N
MW364.26 g/mol
LogP1.66
Rot. Bonds4

About [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol

[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol (PubChem CID 103541087) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
PubChem CID103541087
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
SMILESCOC1CCN(S(=O)(=O)c2cc(CO)cc(Br)c2C)C1
InChIInChI=1S/C13H18BrNO4S/c1-9-12(14)5-10(8-16)6-13(9)20(17,18)15-4-3-11(7-15)19-2/h5-6,11,16H,3-4,7-8H2,1-2H3
InChIKeyBBOQGRJKOHWOQW-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]methanamine
CID 103541381
[5-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonyl-2-methylphenyl]methanol
CID 103541089
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
CID 81480778
1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541208
3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 103531357
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 103530274
3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 115965059
[4-chloro-3-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanol
CID 102970851
4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 106492202
[3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol
CID 81480631
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol?
The IUPAC name of [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol (CID 103541087) is [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol.
What is the SMILES notation for [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol?
The canonical SMILES for [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol is COC1CCN(S(=O)(=O)c2cc(CO)cc(Br)c2C)C1.
What is the InChIKey of [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol?
The InChIKey is BBOQGRJKOHWOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-9-12(14)5-10(8-16)6-13(9)20(17,18)15-4-3-11(7-15)19-2/h5-6,11,16H,3-4,7-8H2,1-2H3.
What are the key properties of [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol?
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol has a molecular weight of 364.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol is sourced from PubChem (CID 103541087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).