1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

C13H16BrNO5S — CID 63145982

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H16BrNO5S/c1-13(12(16)17)5-6-15(8-13)21(18,19)11-7-9(14)3-4-10(11)20-2/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyPKCKOJCDQDVHGQ-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.94
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63145982) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63145982
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H16BrNO5S/c1-13(12(16)17)5-6-15(8-13)21(18,19)11-7-9(14)3-4-10(11)20-2/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyPKCKOJCDQDVHGQ-UHFFFAOYSA-N
XLogP1.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 120968996
3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 103355689
1-(2-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123808
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171
1-(2,4-dibromophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871444
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 63145982) is 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is COc1ccc(Br)cc1S(=O)(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PKCKOJCDQDVHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-13(12(16)17)5-6-15(8-13)21(18,19)11-7-9(14)3-4-10(11)20-2/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 378.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).