2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid

C19H22N2O6S2 — CID 92866678

IUPAC2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)O)C1
InChIInChI=1S/C19H22N2O6S2/c1-2-27-19(24)13-5-3-9-21(12-13)16-8-7-14(11-15(16)18(22)23)20-29(25,26)17-6-4-10-28-17/h4,6-8,10-11,13,20H,2-3,5,9,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyWGEYBYDQKNBFIW-CYBMUJFWSA-N
MW438.53 g/mol
LogP3.03
Rot. Bonds7

About 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid

2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid (PubChem CID 92866678) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
PubChem CID92866678
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)O)C1
InChIInChI=1S/C19H22N2O6S2/c1-2-27-19(24)13-5-3-9-21(12-13)16-8-7-14(11-15(16)18(22)23)20-29(25,26)17-6-4-10-28-17/h4,6-8,10-11,13,20H,2-3,5,9,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyWGEYBYDQKNBFIW-CYBMUJFWSA-N
XLogP3.03
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid with MolForge

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Related Compounds

2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 93055549
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887909
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887912
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887916
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 50766555
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46291585
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 93055536
2-carboxy-4-(thiophen-2-ylsulfonylamino)phenolate
CID 54711268
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
2-methyl-4-(thiophen-2-ylsulfonylamino)benzoic acid
CID 56828335

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid (CID 92866678) is 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid is CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)O)C1.
What is the InChIKey of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
The InChIKey is WGEYBYDQKNBFIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-2-27-19(24)13-5-3-9-21(12-13)16-8-7-14(11-15(16)18(22)23)20-29(25,26)17-6-4-10-28-17/h4,6-8,10-11,13,20H,2-3,5,9,12H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid has a molecular weight of 438.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 92866678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).