5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid

C22H25ClN2O7S — CID 92887916

IUPAC5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)O)C1
InChIInChI=1S/C22H25ClN2O7S/c1-3-32-22(28)14-5-4-10-25(13-14)18-8-7-16(12-17(18)21(26)27)24-33(29,30)20-11-15(23)6-9-19(20)31-2/h6-9,11-12,14,24H,3-5,10,13H2,1-2H3,(H,26,27)/t14-/m1/s1
InChIKeyOFQBCGXSUSHAQO-CQSZACIVSA-N
MW496.97 g/mol
LogP3.63
Rot. Bonds8

About 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid

5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (PubChem CID 92887916) has the molecular formula C22H25ClN2O7S and a molecular weight of 496.97 g/mol. Its IUPAC name is 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
PubChem CID92887916
Molecular FormulaC22H25ClN2O7S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Name5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)O)C1
InChIInChI=1S/C22H25ClN2O7S/c1-3-32-22(28)14-5-4-10-25(13-14)18-8-7-16(12-17(18)21(26)27)24-33(29,30)20-11-15(23)6-9-19(20)31-2/h6-9,11-12,14,24H,3-5,10,13H2,1-2H3,(H,26,27)/t14-/m1/s1
InChIKeyOFQBCGXSUSHAQO-CQSZACIVSA-N
XLogP3.63
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866678
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 50766555
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50766586
N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide
CID 112985795
2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 92888009
3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92888037
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 93055555
5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887995

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (CID 92887916) is 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)O)C1.
What is the InChIKey of 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The InChIKey is OFQBCGXSUSHAQO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClN2O7S/c1-3-32-22(28)14-5-4-10-25(13-14)18-8-7-16(12-17(18)21(26)27)24-33(29,30)20-11-15(23)6-9-19(20)31-2/h6-9,11-12,14,24H,3-5,10,13H2,1-2H3,(H,26,27)/t14-/m1/s1.
What are the key properties of 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid has a molecular weight of 496.97 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 92887916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).