3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid

C13H16BrNO5S — CID 115965059

IUPAC3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C13H16BrNO5S/c1-8-11(14)4-10(13(17)18)5-12(8)21(19,20)15-3-2-9(6-15)7-16/h4-5,9,16H,2-3,6-7H2,1H3,(H,17,18)
InChIKeySCYUKWIOZBTQIP-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.46
Rot. Bonds4

About 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid

3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid (PubChem CID 115965059) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
PubChem CID115965059
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C13H16BrNO5S/c1-8-11(14)4-10(13(17)18)5-12(8)21(19,20)15-3-2-9(6-15)7-16/h4-5,9,16H,2-3,6-7H2,1H3,(H,17,18)
InChIKeySCYUKWIOZBTQIP-UHFFFAOYSA-N
XLogP1.46
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 81480056
3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 105115489
4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 114797323
3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 103531357
3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313475
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216
3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 107215859
4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 114362165
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623880

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid (CID 115965059) is 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N1CCC(CO)C1.
What is the InChIKey of 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid?
The InChIKey is SCYUKWIOZBTQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-8-11(14)4-10(13(17)18)5-12(8)21(19,20)15-3-2-9(6-15)7-16/h4-5,9,16H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid?
3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 115965059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).