3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid

C21H26N2O6S — CID 99979592

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N2CCCC2)cc1OC
InChIInChI=1S/C21H26N2O6S/c1-28-18-8-5-15(13-19(18)29-2)9-10-22-30(26,27)20-14-16(21(24)25)6-7-17(20)23-11-3-4-12-23/h5-8,13-14,22H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyDKFILKTWTOCSKI-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.52
Rot. Bonds9

About 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid

3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 99979592) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
PubChem CID99979592
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N2CCCC2)cc1OC
InChIInChI=1S/C21H26N2O6S/c1-28-18-8-5-15(13-19(18)29-2)9-10-22-30(26,27)20-14-16(21(24)25)6-7-17(20)23-11-3-4-12-23/h5-8,13-14,22H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyDKFILKTWTOCSKI-UHFFFAOYSA-N
XLogP2.52
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic 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

3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979468
4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
CID 99979525
N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide
CID 46110215
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate
CID 46110216
3-[2-(4-fluorophenyl)ethylsulfamoyl]-4-methoxybenzoic acid
CID 1242504
1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide
CID 46110521
1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide
CID 46110528
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide
CID 4853933
2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 2729546
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(ethylsulfamoyl)-4-methoxybenzamide
CID 45373626

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid (CID 99979592) is 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid is COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N2CCCC2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is DKFILKTWTOCSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-28-18-8-5-15(13-19(18)29-2)9-10-22-30(26,27)20-14-16(21(24)25)6-7-17(20)23-11-3-4-12-23/h5-8,13-14,22H,3-4,9-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 434.51 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 99979592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).