4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid

C14H18N2O5S — CID 119182615

IUPAC4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(NC(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H18N2O5S/c1-22(20,21)16-8-2-3-12(9-16)15-13(17)10-4-6-11(7-5-10)14(18)19/h4-7,12H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyZLLREIFVWDVIKV-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.54
Rot. Bonds4

About 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid

4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid (PubChem CID 119182615) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
PubChem CID119182615
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
SMILESCS(=O)(=O)N1CCCC(NC(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H18N2O5S/c1-22(20,21)16-8-2-3-12(9-16)15-13(17)10-4-6-11(7-5-10)14(18)19/h4-7,12H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyZLLREIFVWDVIKV-UHFFFAOYSA-N
XLogP0.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
4-bromo-N-(1-methylsulfonylpyrrolidin-3-yl)benzamide
CID 110871266
5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid
CID 119182612
5-bromo-N-(1-methylsulfonylpiperidin-3-yl)thiophene-2-carboxamide
CID 47909931
2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
N-(1-methylsulfonylpiperidin-3-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 146124574
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
3-[[(R)-methylsulfinyl]methyl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]benzamide
CID 95305202
4-amino-N-(1-methylsulfonylpiperidin-4-yl)benzamide;hydrochloride
CID 119699919
N-(1-methylsulfonylpiperidin-3-yl)-2-phenylmethoxypyridine-4-carboxamide
CID 47910567
1-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-oxopyridine-3-carboxamide
CID 146086459
1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779137

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid (CID 119182615) is 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid is CS(=O)(=O)N1CCCC(NC(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid?
The InChIKey is ZLLREIFVWDVIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-22(20,21)16-8-2-3-12(9-16)15-13(17)10-4-6-11(7-5-10)14(18)19/h4-7,12H,2-3,8-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid?
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid has a molecular weight of 326.37 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 119182615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).