4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid

C18H24N2O6S — CID 119184270

IUPAC4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCOC3)CC2)cc1
InChIInChI=1S/C18H24N2O6S/c21-17(19-15-2-1-11-26-12-15)13-7-9-20(10-8-13)27(24,25)16-5-3-14(4-6-16)18(22)23/h3-6,13,15H,1-2,7-12H2,(H,19,21)(H,22,23)
InChIKeyCRMLZHWAVFPSRY-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.08
Rot. Bonds5

About 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid

4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 119184270) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID119184270
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCOC3)CC2)cc1
InChIInChI=1S/C18H24N2O6S/c21-17(19-15-2-1-11-26-12-15)13-7-9-20(10-8-13)27(24,25)16-5-3-14(4-6-16)18(22)23/h3-6,13,15H,1-2,7-12H2,(H,19,21)(H,22,23)
InChIKeyCRMLZHWAVFPSRY-UHFFFAOYSA-N
XLogP1.08
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-morpholin-4-ylsulfonyl-N-(oxolan-3-yl)benzamide
CID 110868803
N-cyclopropyl-1-(4-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 651633
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
CID 108559574
1-(4-methylphenyl)sulfonyl-N-piperidin-3-ylpiperidine-4-carboxamide
CID 119426293
1-(4-ethoxyphenyl)sulfonyl-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 99967818
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide
CID 20900911
N-cyclopentyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1326017
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(benzenesulfonyl)piperidine-4-carboxamide
CID 51071212
N-(1-benzylpiperidin-4-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27673196
3-(azocan-1-ylsulfonyl)-N-[(3S)-oxolan-3-yl]benzamide
CID 97202366
N-cyclopropyl-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide
CID 1455565

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid (CID 119184270) is 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCOC3)CC2)cc1.
What is the InChIKey of 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is CRMLZHWAVFPSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c21-17(19-15-2-1-11-26-12-15)13-7-9-20(10-8-13)27(24,25)16-5-3-14(4-6-16)18(22)23/h3-6,13,15H,1-2,7-12H2,(H,19,21)(H,22,23).
What are the key properties of 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid?
4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 396.47 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxan-3-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 119184270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).