[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate

C19H22N2O6S2 — CID 41305756

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2O)C1
InChIInChI=1S/C19H22N2O6S2/c1-13-4-2-8-21(11-13)17(23)12-27-19(24)15-7-6-14(10-16(15)22)20-29(25,26)18-5-3-9-28-18/h3,5-7,9-10,13,20,22H,2,4,8,11-12H2,1H3/t13-/m0/s1
InChIKeyKLIJNALXERTMOE-ZDUSSCGKSA-N
MW438.53 g/mol
LogP2.67
Rot. Bonds6

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 41305756) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID41305756
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2O)C1
InChIInChI=1S/C19H22N2O6S2/c1-13-4-2-8-21(11-13)17(23)12-27-19(24)15-7-6-14(10-16(15)22)20-29(25,26)18-5-3-9-28-18/h3,5-7,9-10,13,20,22H,2,4,8,11-12H2,1H3/t13-/m0/s1
InChIKeyKLIJNALXERTMOE-ZDUSSCGKSA-N
XLogP2.67
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-hydroxy-4-(3-methylpiperidine-1-carbonyl)phenyl]thiophene-2-sulfonamide
CID 78847493
[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25045245
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500183
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2642115
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25042549
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247767
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25039005
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25046514
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 2346750
2-hydroxy-N-(2-methylcyclohexyl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 78867639
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25035071
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866678

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate (CID 41305756) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate is C[C@H]1CCCN(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2O)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is KLIJNALXERTMOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-13-4-2-8-21(11-13)17(23)12-27-19(24)15-7-6-14(10-16(15)22)20-29(25,26)18-5-3-9-28-18/h3,5-7,9-10,13,20,22H,2,4,8,11-12H2,1H3/t13-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 438.53 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 41305756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).