2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid

C23H24N2O6S — CID 50766622

IUPAC2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C23H24N2O6S/c1-25(15-16-7-5-4-6-8-16)20-11-9-17(13-19(20)23(26)27)24-32(28,29)22-14-18(30-2)10-12-21(22)31-3/h4-14,24H,15H2,1-3H3,(H,26,27)
InChIKeyMCOSSSDNEZTNFO-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.84
Rot. Bonds9

About 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid

2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 50766622) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
PubChem CID50766622
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C23H24N2O6S/c1-25(15-16-7-5-4-6-8-16)20-11-9-17(13-19(20)23(26)27)24-32(28,29)22-14-18(30-2)10-12-21(22)31-3/h4-14,24H,15H2,1-3H3,(H,26,27)
InChIKeyMCOSSSDNEZTNFO-UHFFFAOYSA-N
XLogP3.84
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]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

2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055076
2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766551
2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055092
2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766610
2,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2208419
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
CID 50766523
2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055101
2,5-dimethoxy-N-(3-phenylmethoxyphenyl)benzenesulfonamide
CID 3770079
2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055100
2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766428
5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50766586

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid (CID 50766622) is 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid is COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is MCOSSSDNEZTNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-25(15-16-7-5-4-6-8-16)20-11-9-17(13-19(20)23(26)27)24-32(28,29)22-14-18(30-2)10-12-21(22)31-3/h4-14,24H,15H2,1-3H3,(H,26,27).
What are the key properties of 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid?
2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 456.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).