9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid

C19H17NO6S — CID 57081779

IUPAC9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid
SMILESO=C(O)c1ccc2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c(=O)c2c1
InChIInChI=1S/C19H17NO6S/c21-18-14-10-12(19(22)23)4-6-16(14)26-17-7-5-13(11-15(17)18)27(24,25)20-8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,22,23)
InChIKeyNPXLHESRIWDVLJ-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.82
Rot. Bonds3

About 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid

9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid (PubChem CID 57081779) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid.

Molecular Properties

Compound Name9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid
PubChem CID57081779
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid
SMILESO=C(O)c1ccc2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c(=O)c2c1
InChIInChI=1S/C19H17NO6S/c21-18-14-10-12(19(22)23)4-6-16(14)26-17-7-5-13(11-15(17)18)27(24,25)20-8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,22,23)
InChIKeyNPXLHESRIWDVLJ-UHFFFAOYSA-N
XLogP2.82
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 3243719
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 4089524
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 4061891
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
N-(4-fluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4526754
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 3969586

Frequently Asked Questions

What is the IUPAC name of 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid?
The IUPAC name of 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid (CID 57081779) is 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid.
What is the SMILES notation for 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid?
The canonical SMILES for 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid is O=C(O)c1ccc2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c(=O)c2c1.
What is the InChIKey of 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid?
The InChIKey is NPXLHESRIWDVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c21-18-14-10-12(19(22)23)4-6-16(14)26-17-7-5-13(11-15(17)18)27(24,25)20-8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2,(H,22,23).
What are the key properties of 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid?
9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid is sourced from PubChem (CID 57081779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).