3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid

C14H16BrNO4S — CID 106313475

IUPAC3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
SMILESCC1=CCCN(S(=O)(=O)c2cc(C(=O)O)cc(Br)c2C)C1
InChIInChI=1S/C14H16BrNO4S/c1-9-4-3-5-16(8-9)21(19,20)13-7-11(14(17)18)6-12(15)10(13)2/h4,6-7H,3,5,8H2,1-2H3,(H,17,18)
InChIKeyXSWBGQBQFOLWLW-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.80
Rot. Bonds3

About 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid

3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid (PubChem CID 106313475) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
PubChem CID106313475
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
SMILESCC1=CCCN(S(=O)(=O)c2cc(C(=O)O)cc(Br)c2C)C1
InChIInChI=1S/C14H16BrNO4S/c1-9-4-3-5-16(8-9)21(19,20)13-7-11(14(17)18)6-12(15)10(13)2/h4,6-7H,3,5,8H2,1-2H3,(H,17,18)
InChIKeyXSWBGQBQFOLWLW-UHFFFAOYSA-N
XLogP2.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 81480056
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 115965059
5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid
CID 106313498
1-(2-bromo-4-fluorophenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 114172671
5-chloro-2-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313313
[5-bromo-2-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317050
3,5-dimethyl-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 106313502
[5-chloro-2-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317121
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 106313643
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 81488528

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid (CID 106313475) is 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid is CC1=CCCN(S(=O)(=O)c2cc(C(=O)O)cc(Br)c2C)C1.
What is the InChIKey of 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The InChIKey is XSWBGQBQFOLWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-9-4-3-5-16(8-9)21(19,20)13-7-11(14(17)18)6-12(15)10(13)2/h4,6-7H,3,5,8H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid has a molecular weight of 374.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 106313475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).