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

C23H28N2O8S — CID 46325310

IUPAC2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
SMILESCCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)c(C(=O)O)c2)CC1
InChIInChI=1S/C23H28N2O8S/c1-4-33-23(28)15-9-11-25(12-10-15)16-5-7-19(18(13-16)22(26)27)24-34(29,30)21-14-17(31-2)6-8-20(21)32-3/h5-8,13-15,24H,4,9-12H2,1-3H3,(H,26,27)
InChIKeyLNFCCRRKJUTAOB-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.98
Rot. Bonds9

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

2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid (PubChem CID 46325310) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
PubChem CID46325310
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
SMILESCCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)c(C(=O)O)c2)CC1
InChIInChI=1S/C23H28N2O8S/c1-4-33-23(28)15-9-11-25(12-10-15)16-5-7-19(18(13-16)22(26)27)24-34(29,30)21-14-17(31-2)6-8-20(21)32-3/h5-8,13-15,24H,4,9-12H2,1-3H3,(H,26,27)
InChIKeyLNFCCRRKJUTAOB-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

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Related Compounds

2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325306
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
ethyl 1-[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate
CID 45375569
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 50766555
5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50766586
5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46325359
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
4-[(2,5-dimethoxyphenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 7720378
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887916
2,5-dimethoxy-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 90595596
5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 46325369

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid (CID 46325310) is 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid is CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid?
The InChIKey is LNFCCRRKJUTAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-4-33-23(28)15-9-11-25(12-10-15)16-5-7-19(18(13-16)22(26)27)24-34(29,30)21-14-17(31-2)6-8-20(21)32-3/h5-8,13-15,24H,4,9-12H2,1-3H3,(H,26,27).
What are the key properties of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid?
2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(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 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 46325310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).