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

C31H32N2O5S — CID 18511931

IUPAC3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C31H32N2O5S/c1-23-29(32-39(2,36)37)9-6-10-30(23)33(21-25-7-4-3-5-8-25)22-26-13-18-28(19-14-26)38-27-16-11-24(12-17-27)15-20-31(34)35/h3-14,16-19,32H,15,20-22H2,1-2H3,(H,34,35)
InChIKeyCXMGOWOOYBXKEU-UHFFFAOYSA-N
MW544.67 g/mol
LogP6.38
Rot. Bonds12

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

3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid (PubChem CID 18511931) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid
PubChem CID18511931
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Name3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C31H32N2O5S/c1-23-29(32-39(2,36)37)9-6-10-30(23)33(21-25-7-4-3-5-8-25)22-26-13-18-28(19-14-26)38-27-16-11-24(12-17-27)15-20-31(34)35/h3-14,16-19,32H,15,20-22H2,1-2H3,(H,34,35)
InChIKeyCXMGOWOOYBXKEU-UHFFFAOYSA-N
XLogP6.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid (CID 18511931) is 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is CXMGOWOOYBXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-23-29(32-39(2,36)37)9-6-10-30(23)33(21-25-7-4-3-5-8-25)22-26-13-18-28(19-14-26)38-27-16-11-24(12-17-27)15-20-31(34)35/h3-14,16-19,32H,15,20-22H2,1-2H3,(H,34,35).
What are the key properties of 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 544.67 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 18511931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).