4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid

C32H34N2O5S — CID 18512213

IUPAC4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C32H34N2O5S/c1-24-30(33-40(2,37)38)11-7-12-31(24)34(22-26-8-4-3-5-9-26)23-27-16-20-29(21-17-27)39-28-18-14-25(15-19-28)10-6-13-32(35)36/h3-5,7-9,11-12,14-21,33H,6,10,13,22-23H2,1-2H3,(H,35,36)
InChIKeyDVRXYXZNRPMKQA-UHFFFAOYSA-N
MW558.70 g/mol
LogP6.77
Rot. Bonds13

About 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid

4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid (PubChem CID 18512213) has the molecular formula C32H34N2O5S and a molecular weight of 558.70 g/mol. Its IUPAC name is 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid
PubChem CID18512213
Molecular FormulaC32H34N2O5S
Molecular Weight558.70 g/mol
Exact Mass558.22
IUPAC Name4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C32H34N2O5S/c1-24-30(33-40(2,37)38)11-7-12-31(24)34(22-26-8-4-3-5-9-26)23-27-16-20-29(21-17-27)39-28-18-14-25(15-19-28)10-6-13-32(35)36/h3-5,7-9,11-12,14-21,33H,6,10,13,22-23H2,1-2H3,(H,35,36)
InChIKeyDVRXYXZNRPMKQA-UHFFFAOYSA-N
XLogP6.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic 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-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid (CID 18512213) is 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid?
The InChIKey is DVRXYXZNRPMKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5S/c1-24-30(33-40(2,37)38)11-7-12-31(24)34(22-26-8-4-3-5-9-26)23-27-16-20-29(21-17-27)39-28-18-14-25(15-19-28)10-6-13-32(35)36/h3-5,7-9,11-12,14-21,33H,6,10,13,22-23H2,1-2H3,(H,35,36).
What are the key properties of 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid?
4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid has a molecular weight of 558.70 g/mol, XLogP of 6.77, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoic acid is sourced from PubChem (CID 18512213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).