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

C21H26N2O6S — CID 50766586

IUPAC5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C21H26N2O6S/c1-14-8-10-23(11-9-14)18-6-4-15(12-17(18)21(24)25)22-30(26,27)20-13-16(28-2)5-7-19(20)29-3/h4-7,12-14,22H,8-11H2,1-3H3,(H,24,25)
InChIKeyRIBHAIRFAOGDHM-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.44
Rot. Bonds7

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

5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 50766586) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID50766586
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C21H26N2O6S/c1-14-8-10-23(11-9-14)18-6-4-15(12-17(18)21(24)25)22-30(26,27)20-13-16(28-2)5-7-19(20)29-3/h4-7,12-14,22H,8-11H2,1-3H3,(H,24,25)
InChIKeyRIBHAIRFAOGDHM-UHFFFAOYSA-N
XLogP3.44
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090
2,5-dimethoxy-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]benzenesulfonamide
CID 113010195
5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062483
5-[(4-methoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1064358
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055048
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
N-[4-(cyclopropanecarbonyl)phenyl]-2,5-dimethoxybenzenesulfonamide
CID 110604225
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 50766555
5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50766279
N-[4-(cyclopropylamino)phenyl]-2,5-dimethoxybenzenesulfonamide
CID 112980039
5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055044

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid (CID 50766586) is 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid is COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is RIBHAIRFAOGDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-14-8-10-23(11-9-14)18-6-4-15(12-17(18)21(24)25)22-30(26,27)20-13-16(28-2)5-7-19(20)29-3/h4-7,12-14,22H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid?
5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 434.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50766586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).