3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid

C16H22N2O5S — CID 132968723

IUPAC3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C16H22N2O5S/c1-10(2)13-6-5-11(16(20)21)8-14(13)24(22,23)18-7-3-4-12(9-18)15(17)19/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,17,19)(H,20,21)
InChIKeyOPYVFAMINYIPNJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.39
Rot. Bonds5

About 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid

3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid (PubChem CID 132968723) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid
PubChem CID132968723
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C16H22N2O5S/c1-10(2)13-6-5-11(16(20)21)8-14(13)24(22,23)18-7-3-4-12(9-18)15(17)19/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,17,19)(H,20,21)
InChIKeyOPYVFAMINYIPNJ-UHFFFAOYSA-N
XLogP1.39
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 18086440
3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid
CID 146130175
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
(3R)-1-(3,5-difluorophenyl)sulfonylpiperidine-3-carboxamide
CID 94017405
3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 81470671
1-(3-amino-4-ethylphenyl)sulfonylpiperidine-3-carboxamide
CID 43257281
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 18170878
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
3-fluoro-4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 79187207
4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid
CID 79187784
1-sulfamoylpiperidine-3-carboxamide
CID 43132049
1-(4-amino-2,6-dibromophenyl)sulfonylpiperidine-3-carboxamide
CID 43257284

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid?
The IUPAC name of 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid (CID 132968723) is 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid?
The canonical SMILES for 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCCC(C(N)=O)C1.
What is the InChIKey of 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid?
The InChIKey is OPYVFAMINYIPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-10(2)13-6-5-11(16(20)21)8-14(13)24(22,23)18-7-3-4-12(9-18)15(17)19/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,17,19)(H,20,21).
What are the key properties of 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid?
3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid has a molecular weight of 354.43 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 132968723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).