4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid

C14H18BrNO4S — CID 62936223

IUPAC4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1(C)CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C14H18BrNO4S/c1-14(2)5-7-16(8-6-14)21(19,20)12-9-10(13(17)18)3-4-11(12)15/h3-4,9H,5-8H2,1-2H3,(H,17,18)
InChIKeyVIUGRNWOCKATFK-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.96
Rot. Bonds3

About 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid

4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 62936223) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID62936223
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1(C)CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C14H18BrNO4S/c1-14(2)5-7-16(8-6-14)21(19,20)12-9-10(13(17)18)3-4-11(12)15/h3-4,9H,5-8H2,1-2H3,(H,17,18)
InChIKeyVIUGRNWOCKATFK-UHFFFAOYSA-N
XLogP2.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 55133099
4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 94895660
1-(2-bromophenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922388
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54882639
4-bromo-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 114797323
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 71153977
4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58624458
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane
CID 65282364
4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63606842

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid (CID 62936223) is 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid is CC1(C)CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is VIUGRNWOCKATFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-14(2)5-7-16(8-6-14)21(19,20)12-9-10(13(17)18)3-4-11(12)15/h3-4,9H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid?
4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 376.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 62936223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).