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

C32H31ClF2N2O6S — CID 68857961

IUPAC2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid
SMILESCCC(Oc1cc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc(NS(C)(=O)=O)c3C)cc2)ccc1Cl)C(=O)O
InChIInChI=1S/C32H31ClF2N2O6S/c1-4-30(32(38)39)43-31-17-25(14-15-26(31)33)42-24-12-8-21(9-13-24)18-37(19-22-10-11-23(34)16-27(22)35)29-7-5-6-28(20(29)2)36-44(3,40)41/h5-17,30,36H,4,18-19H2,1-3H3,(H,38,39)
InChIKeySMPMLMSFBVTGNL-UHFFFAOYSA-N
MW645.12 g/mol
LogP7.54
Rot. Bonds13

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

2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid (PubChem CID 68857961) has the molecular formula C32H31ClF2N2O6S and a molecular weight of 645.12 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid
PubChem CID68857961
Molecular FormulaC32H31ClF2N2O6S
Molecular Weight645.12 g/mol
Exact Mass644.16
IUPAC Name2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid
SMILESCCC(Oc1cc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc(NS(C)(=O)=O)c3C)cc2)ccc1Cl)C(=O)O
InChIInChI=1S/C32H31ClF2N2O6S/c1-4-30(32(38)39)43-31-17-25(14-15-26(31)33)42-24-12-8-21(9-13-24)18-37(19-22-10-11-23(34)16-27(22)35)29-7-5-6-28(20(29)2)36-44(3,40)41/h5-17,30,36H,4,18-19H2,1-3H3,(H,38,39)
InChIKeySMPMLMSFBVTGNL-UHFFFAOYSA-N
XLogP7.54
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.12
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid
CID 18511978
N-[3-[benzyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512392
N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512050
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512348
N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512381
N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 10281523
N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 91148067
N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 88869312
N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 50914974
N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 88869296
2-(4-chloro-3-methylphenoxy)-N-(2,4-difluorophenyl)butanamide
CID 53288921

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid?
The IUPAC name of 2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid (CID 68857961) is 2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid is CCC(Oc1cc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc(NS(C)(=O)=O)c3C)cc2)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid?
The InChIKey is SMPMLMSFBVTGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N2O6S/c1-4-30(32(38)39)43-31-17-25(14-15-26(31)33)42-24-12-8-21(9-13-24)18-37(19-22-10-11-23(34)16-27(22)35)29-7-5-6-28(20(29)2)36-44(3,40)41/h5-17,30,36H,4,18-19H2,1-3H3,(H,38,39).
What are the key properties of 2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid?
2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid has a molecular weight of 645.12 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid is sourced from PubChem (CID 68857961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).