2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid

C30H27F3N2O6S — CID 70693236

IUPAC2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C30H27F3N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-12-22(31)14-23(32)13-21)16-20-6-8-24(9-7-20)41-25-10-11-26(33)29(15-25)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)
InChIKeySUMDKKPJNURZEW-UHFFFAOYSA-N
MW600.62 g/mol
LogP6.25
Rot. Bonds12

About 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid

2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid (PubChem CID 70693236) has the molecular formula C30H27F3N2O6S and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid
PubChem CID70693236
Molecular FormulaC30H27F3N2O6S
Molecular Weight600.62 g/mol
Exact Mass600.15
IUPAC Name2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C30H27F3N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-12-22(31)14-23(32)13-21)16-20-6-8-24(9-7-20)41-25-10-11-26(33)29(15-25)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)
InChIKeySUMDKKPJNURZEW-UHFFFAOYSA-N
XLogP6.25
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid with MolForge

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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
N-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-ethyl}-acetamide
CID 18511910
(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)acetic Acid
CID 18512030
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
4-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)butanoic Acid
CID 18512168

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid (CID 70693236) is 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid?
The InChIKey is SUMDKKPJNURZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-12-22(31)14-23(32)13-21)16-20-6-8-24(9-7-20)41-25-10-11-26(33)29(15-25)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37).
What are the key properties of 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid?
2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid has a molecular weight of 600.62 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 70693236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).