5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid

C23H28N2O8S — CID 50766555

IUPAC5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
SMILESCCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)O)CC1
InChIInChI=1S/C23H28N2O8S/c1-4-33-23(28)15-9-11-25(12-10-15)19-7-5-16(13-18(19)22(26)27)24-34(29,30)17-6-8-20(31-2)21(14-17)32-3/h5-8,13-15,24H,4,9-12H2,1-3H3,(H,26,27)
InChIKeyRMERPXXOENFFDS-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.98
Rot. Bonds9

About 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid

5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid (PubChem CID 50766555) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
PubChem CID50766555
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
SMILESCCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)O)CC1
InChIInChI=1S/C23H28N2O8S/c1-4-33-23(28)15-9-11-25(12-10-15)19-7-5-16(13-18(19)22(26)27)24-34(29,30)17-6-8-20(31-2)21(14-17)32-3/h5-8,13-15,24H,4,9-12H2,1-3H3,(H,26,27)
InChIKeyRMERPXXOENFFDS-UHFFFAOYSA-N
XLogP2.98
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887916
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866678
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887912
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766785
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50766586
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
2-(4-cyclohexylpiperazin-1-yl)-5-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 50766012
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
5-[(3,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53024663
5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50766923

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid (CID 50766555) is 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid is CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)O)CC1.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid?
The InChIKey is RMERPXXOENFFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-4-33-23(28)15-9-11-25(12-10-15)19-7-5-16(13-18(19)22(26)27)24-34(29,30)17-6-8-20(31-2)21(14-17)32-3/h5-8,13-15,24H,4,9-12H2,1-3H3,(H,26,27).
What are the key properties of 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid?
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid has a molecular weight of 492.55 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50766555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).