1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol

C12H16BrNO4S — CID 103871388

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1Br
InChIInChI=1S/C12H16BrNO4S/c1-12(15)5-6-14(8-12)19(16,17)9-3-4-11(18-2)10(13)7-9/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyOTLOXAFBVQXJGT-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.60
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol

1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol (PubChem CID 103871388) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
PubChem CID103871388
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1Br
InChIInChI=1S/C12H16BrNO4S/c1-12(15)5-6-14(8-12)19(16,17)9-3-4-11(18-2)10(13)7-9/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyOTLOXAFBVQXJGT-UHFFFAOYSA-N
XLogP1.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777804
3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323926
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872336
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219127
3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 103355689
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol
CID 145444330
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 23961657
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103871459
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol (CID 103871388) is 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol is COc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The InChIKey is OTLOXAFBVQXJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-12(15)5-6-14(8-12)19(16,17)9-3-4-11(18-2)10(13)7-9/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol has a molecular weight of 350.23 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103871388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).