4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid

C17H21N3O4S — CID 97191248

IUPAC4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H21N3O4S/c1-12-16(11-19(2)18-12)25(23,24)20-9-3-4-15(10-20)13-5-7-14(8-6-13)17(21)22/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyBGBCSWVKHQSSKE-OAHLLOKOSA-N
MW363.44 g/mol
LogP2.00
Rot. Bonds4

About 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid

4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid (PubChem CID 97191248) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
PubChem CID97191248
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H21N3O4S/c1-12-16(11-19(2)18-12)25(23,24)20-9-3-4-15(10-20)13-5-7-14(8-6-13)17(21)22/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyBGBCSWVKHQSSKE-OAHLLOKOSA-N
XLogP2.00
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7017717
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7026133
2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid
CID 72878133
2-[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-5-methyl-1,3-thiazole
CID 124997319
2-[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-4,6-dimethylpyrimidine
CID 95829889
4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97205451
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
2-[(4-chlorophenyl)methyl]-6-[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]pyridine
CID 95810510
2-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-4-methylpyrimidine
CID 124949714
2-[(2-chlorophenyl)methyl]-6-[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]pyridine
CID 95810507
2-[[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-6-methylpyridine
CID 125026192

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid (CID 97191248) is 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid is Cc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid?
The InChIKey is BGBCSWVKHQSSKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-12-16(11-19(2)18-12)25(23,24)20-9-3-4-15(10-20)13-5-7-14(8-6-13)17(21)22/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid?
4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid is sourced from PubChem (CID 97191248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).