1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid

C13H14N2O6S — CID 146024901

IUPAC1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H14N2O6S/c16-12(17)8-3-5-15(6-4-8)22(19,20)9-1-2-11-10(7-9)14-13(18)21-11/h1-2,7-8H,3-6H2,(H,14,18)(H,16,17)
InChIKeyLVKHCLRQTPZSDT-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.61
Rot. Bonds3

About 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid

1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid (PubChem CID 146024901) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
PubChem CID146024901
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Name1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H14N2O6S/c16-12(17)8-3-5-15(6-4-8)22(19,20)9-1-2-11-10(7-9)14-13(18)21-11/h1-2,7-8H,3-6H2,(H,14,18)(H,16,17)
InChIKeyLVKHCLRQTPZSDT-UHFFFAOYSA-N
XLogP0.61
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
CID 99884237
5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 72844155
5-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122341360
5-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 119100430
5-[4-(1-methylindol-4-yl)oxypiperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 126951964
5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 100630109
5-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 100754268
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38466362
1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843
1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618417
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124

Frequently Asked Questions

What is the IUPAC name of 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid (CID 146024901) is 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)CC1.
What is the InChIKey of 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid?
The InChIKey is LVKHCLRQTPZSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S/c16-12(17)8-3-5-15(6-4-8)22(19,20)9-1-2-11-10(7-9)14-13(18)21-11/h1-2,7-8H,3-6H2,(H,14,18)(H,16,17).
What are the key properties of 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid?
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146024901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).