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

C32H30ClF2N3O7S — CID 18511978

IUPAC2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)NCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C32H30ClF2N3O7S/c1-20-28(37-46(2,42)43)4-3-5-29(20)38(18-22-8-9-23(34)14-27(22)35)17-21-6-10-24(11-7-21)45-25-12-13-26(33)30(15-25)44-19-31(39)36-16-32(40)41/h3-15,37H,16-19H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyBMKICOOCZBRPAJ-UHFFFAOYSA-N
MW674.12 g/mol
LogP5.88
Rot. Bonds14

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

2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid (PubChem CID 18511978) has the molecular formula C32H30ClF2N3O7S and a molecular weight of 674.12 g/mol. Its IUPAC name is 2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid
PubChem CID18511978
Molecular FormulaC32H30ClF2N3O7S
Molecular Weight674.12 g/mol
Exact Mass673.15
IUPAC Name2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)NCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C32H30ClF2N3O7S/c1-20-28(37-46(2,42)43)4-3-5-29(20)38(18-22-8-9-23(34)14-27(22)35)17-21-6-10-24(11-7-21)45-25-12-13-26(33)30(15-25)44-19-31(39)36-16-32(40)41/h3-15,37H,16-19H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyBMKICOOCZBRPAJ-UHFFFAOYSA-N
XLogP5.88
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.12
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid
CID 68857961
2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
CID 18512072
2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid
CID 18512228
N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512167
N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512381
N-[3-[benzyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512392
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid
CID 68859400
N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512050
N-[3-[benzyl-[[4-[4-(methoxymethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512043
3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-(6-hydroxyhexyl)propanamide
CID 18512319
N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512211

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid (CID 18511978) is 2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)NCC(=O)O)c2)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of 2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid?
The InChIKey is BMKICOOCZBRPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N3O7S/c1-20-28(37-46(2,42)43)4-3-5-29(20)38(18-22-8-9-23(34)14-27(22)35)17-21-6-10-24(11-7-21)45-25-12-13-26(33)30(15-25)44-19-31(39)36-16-32(40)41/h3-15,37H,16-19H2,1-2H3,(H,36,39)(H,40,41).
What are the key properties of 2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid?
2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid has a molecular weight of 674.12 g/mol, XLogP of 5.88, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid is sourced from PubChem (CID 18511978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).