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

C31H32N2O5S — CID 18512049

IUPAC3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C31H32N2O5S/c1-23-29(32-39(2,36)37)12-7-13-30(23)33(21-25-8-4-3-5-9-25)22-26-14-17-27(18-15-26)38-28-11-6-10-24(20-28)16-19-31(34)35/h3-15,17-18,20,32H,16,19,21-22H2,1-2H3,(H,34,35)
InChIKeyVWVIWSLVLYAQFF-UHFFFAOYSA-N
MW544.67 g/mol
LogP6.38
Rot. Bonds12

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

3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid (PubChem CID 18512049) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is 3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid
PubChem CID18512049
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Name3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C31H32N2O5S/c1-23-29(32-39(2,36)37)12-7-13-30(23)33(21-25-8-4-3-5-9-25)22-26-14-17-27(18-15-26)38-28-11-6-10-24(20-28)16-19-31(34)35/h3-15,17-18,20,32H,16,19,21-22H2,1-2H3,(H,34,35)
InChIKeyVWVIWSLVLYAQFF-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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Related Compounds

4-{4-[3-(4-{[Benzyl(3-methanesulfonamido-2-methylphenyl)amino]methyl}phenoxy)phenoxy]butanamido}butanoic acid
CID 10372181
(4-(4-((Benzyl(2-methyl-3-((methylsulfonyl)amino)phenyl)amino)methyl)phenoxy)phenoxy)acetic acid
CID 11410199
N-[3-(Benzyl-{4-[4-((1R,3S)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10167930
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 10233467
(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
CID 10484201
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)propanoic Acid
CID 18511931
4-{4-[4-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-butyrylamino}-butyric acid
CID 18512130
4-{[4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxyl}phenyl)butanoyl]amino}butanoic Acid
CID 18512162
4-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)butanoic Acid
CID 18512168
3-[4-(4-{[(2,4-Difluoro-benzyl)-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512171
N-{3-[[4-(allyloxy)benzyl](benzyl)amino]-2-methylphenyl}methanesulfonamide
CID 18512192
4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)butanoic Acid
CID 18512213

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid (CID 18512049) is 3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is VWVIWSLVLYAQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-23-29(32-39(2,36)37)12-7-13-30(23)33(21-25-8-4-3-5-9-25)22-26-14-17-27(18-15-26)38-28-11-6-10-24(20-28)16-19-31(34)35/h3-15,17-18,20,32H,16,19,21-22H2,1-2H3,(H,34,35).
What are the key properties of 3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
3-[3-[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-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 18512049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).