4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid

C22H21NO5S — CID 46891273

IUPAC4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-28-20-11-13-21(14-12-20)29(26,27)23(15-17-5-3-2-4-6-17)16-18-7-9-19(10-8-18)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyQFZSSVUVZJMPEP-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.78
Rot. Bonds8

About 4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid

4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 46891273) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid
PubChem CID46891273
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-28-20-11-13-21(14-12-20)29(26,27)23(15-17-5-3-2-4-6-17)16-18-7-9-19(10-8-18)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyQFZSSVUVZJMPEP-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

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Related Compounds

3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3-(N-benzyl4-methoxybenzenesulfonamido)propanoic acid
CID 2443717
4-(N-benzyl-N-(4-methoxybenzyl)sulfamoyl)benzoic acid
CID 3170441
4-({[(4-Methoxyphenyl)sulfonyl]amino}methyl)benzoic acid
CID 3244452
4-((N-benzyl-4-methoxyphenylsulfonamido)methyl)-N-(cyclopropylmethyl)benzamide
CID 44253447
N-benzyl-4-((N-benzyl-4-methoxyphenylsulfonamido)methyl)benzamide
CID 44253727
4-[[[2-(Hydroxyamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid
CID 137651329
2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-benzoic acid
CID 1118219
4-(((4-Ethoxyphenyl)[(4-methylphenyl)sulfonyl]amino)methyl)benzoic acid
CID 1315968
4-Methoxy-3-[2-phenylethyl-(phenylmethyl)sulfamoyl]benzoic acid
CID 2386022
N-[(3-methoxyphenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4108076
Ethyl 1-[4-({[(4-methoxyphenyl)sulfonyl]amino}methyl)benzoyl]piperidine-4-carboxylate
CID 4358292

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid (CID 46891273) is 4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is QFZSSVUVZJMPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-28-20-11-13-21(14-12-20)29(26,27)23(15-17-5-3-2-4-6-17)16-18-7-9-19(10-8-18)22(24)25/h2-14H,15-16H2,1H3,(H,24,25).
What are the key properties of 4-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid?
4-[[benzyl-(4-methoxyphenyl)sulfonylamino]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-[[benzyl-(4-methoxyphenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 46891273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).