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

C30H30N2O6S — CID 18512030

IUPAC2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C30H30N2O6S/c1-22-28(31-39(2,35)36)12-7-13-29(22)32(19-23-8-4-3-5-9-23)20-24-14-16-25(17-15-24)38-27-11-6-10-26(18-27)37-21-30(33)34/h3-18,31H,19-21H2,1-2H3,(H,33,34)
InChIKeyPXUJKWQRDCMLNY-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.83
Rot. Bonds12

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

2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid (PubChem CID 18512030) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid
PubChem CID18512030
Molecular FormulaC30H30N2O6S
Molecular Weight546.65 g/mol
Exact Mass546.18
IUPAC Name2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C30H30N2O6S/c1-22-28(31-39(2,35)36)12-7-13-29(22)32(19-23-8-4-3-5-9-23)20-24-14-16-25(17-15-24)38-27-11-6-10-26(18-27)37-21-30(33)34/h3-18,31H,19-21H2,1-2H3,(H,33,34)
InChIKeyPXUJKWQRDCMLNY-UHFFFAOYSA-N
XLogP5.83
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-{5-[4-({[(2,4-Difluorophenyl)methyl](3-methanesulfonamido-2-methylphenyl)amino}methyl)phenoxy]-2-fluorophenoxy}acetic acid
CID 10210815
4-{4-[3-(4-{[Benzyl(3-methanesulfonamido-2-methylphenyl)amino]methyl}phenoxy)phenoxy]butanamido}butanoic acid
CID 10372181
2-{2-Bromo-5-[4-({[(2,4-difluorophenyl)methyl](3-methanesulfonamido-2-methylphenyl)amino}methyl)phenoxy]phenoxy}acetic acid
CID 11273833
(2-Chloro-5-{4-[((2,4-difluorobenzyl){2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)acetic acid
CID 11377050
(4-(4-((Benzyl(2-methyl-3-((methylsulfonyl)amino)phenyl)amino)methyl)phenoxy)phenoxy)acetic acid
CID 11410199
N-[3-(benzyl{4-[3-(3-morpholin-4-ylpropoxy)phenoxy]benzyl}amino)-2-methylphenyl]methanesulfonamide
CID 10189211
N-[3-((2,4-Difluoro-benzyl)-{4-[3-((2S,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10283096
(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
CID 10484201
N-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-ethyl}-acetamide
CID 18511910
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)propanoic Acid
CID 18511931
4-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-acetylamino}-butyric acid
CID 18512103
N-[3-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)propyl]acetamide
CID 18512158

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
The IUPAC name of 2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid (CID 18512030) is 2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
The InChIKey is PXUJKWQRDCMLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-22-28(31-39(2,35)36)12-7-13-29(22)32(19-23-8-4-3-5-9-23)20-24-14-16-25(17-15-24)38-27-11-6-10-26(18-27)37-21-30(33)34/h3-18,31H,19-21H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid has a molecular weight of 546.65 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid is sourced from PubChem (CID 18512030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).