4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid

C22H21NO5S — CID 57422392

IUPAC4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1cccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H21NO5S/c1-28-20-7-5-6-18(14-20)16-23(29(26,27)21-8-3-2-4-9-21)15-17-10-12-19(13-11-17)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyRWMDANGYNUNCRE-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.78
Rot. Bonds8

About 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid

4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 57422392) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid
PubChem CID57422392
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid
SMILESCOc1cccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H21NO5S/c1-28-20-7-5-6-18(14-20)16-23(29(26,27)21-8-3-2-4-9-21)15-17-10-12-19(13-11-17)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyRWMDANGYNUNCRE-UHFFFAOYSA-N
XLogP3.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid (CID 57422392) is 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid is COc1cccc(CN(Cc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is RWMDANGYNUNCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-28-20-7-5-6-18(14-20)16-23(29(26,27)21-8-3-2-4-9-21)15-17-10-12-19(13-11-17)22(24)25/h2-14H,15-16H2,1H3,(H,24,25).
What are the key properties of 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid?
4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 57422392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).