2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid

C18H24N2O6S — CID 119180961

IUPAC2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCOCC2)CC1
InChIInChI=1S/C18H24N2O6S/c21-17(19-14-7-11-26-12-8-14)13-5-9-20(10-6-13)27(24,25)16-4-2-1-3-15(16)18(22)23/h1-4,13-14H,5-12H2,(H,19,21)(H,22,23)
InChIKeyKGOLQYYLYDWEOI-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.08
Rot. Bonds5

About 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid

2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 119180961) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID119180961
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCOCC2)CC1
InChIInChI=1S/C18H24N2O6S/c21-17(19-14-7-11-26-12-8-14)13-5-9-20(10-6-13)27(24,25)16-4-2-1-3-15(16)18(22)23/h1-4,13-14H,5-12H2,(H,19,21)(H,22,23)
InChIKeyKGOLQYYLYDWEOI-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-[(2-morpholin-4-ylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 119229583
2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
CID 119181381
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 90989791
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 24674052
1-(2-fluorophenyl)sulfonyl-N-pyrrolidin-3-ylpiperidine-4-carboxamide
CID 119450805
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
N-cyclopropyl-1-(4-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 651633
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835669
2-[4-[cyclopropyl(propan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
CID 119182942
1-(2-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175667701
2-morpholin-4-ylsulfonylbenzohydrazide
CID 71258107

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid (CID 119180961) is 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCOCC2)CC1.
What is the InChIKey of 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is KGOLQYYLYDWEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c21-17(19-14-7-11-26-12-8-14)13-5-9-20(10-6-13)27(24,25)16-4-2-1-3-15(16)18(22)23/h1-4,13-14H,5-12H2,(H,19,21)(H,22,23).
What are the key properties of 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid?
2-[4-(oxan-4-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 2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 119180961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).