2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid

C24H24F3NO5S — CID 67256296

IUPAC2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid
SMILESCCS(=O)(=O)N(CC(=O)O)Cc1cccc(COC2(F)C=CC(c3cc(F)ccc3F)=CC2)c1
InChIInChI=1S/C24H24F3NO5S/c1-2-34(31,32)28(15-23(29)30)14-17-4-3-5-18(12-17)16-33-24(27)10-8-19(9-11-24)21-13-20(25)6-7-22(21)26/h3-10,12-13H,2,11,14-16H2,1H3,(H,29,30)
InChIKeySXMAVLYKLQVJJM-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.43
Rot. Bonds10

About 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid

2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid (PubChem CID 67256296) has the molecular formula C24H24F3NO5S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid
PubChem CID67256296
Molecular FormulaC24H24F3NO5S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC Name2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid
SMILESCCS(=O)(=O)N(CC(=O)O)Cc1cccc(COC2(F)C=CC(c3cc(F)ccc3F)=CC2)c1
InChIInChI=1S/C24H24F3NO5S/c1-2-34(31,32)28(15-23(29)30)14-17-4-3-5-18(12-17)16-33-24(27)10-8-19(9-11-24)21-13-20(25)6-7-22(21)26/h3-10,12-13H,2,11,14-16H2,1H3,(H,29,30)
InChIKeySXMAVLYKLQVJJM-UHFFFAOYSA-N
XLogP4.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid (CID 67256296) is 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid is CCS(=O)(=O)N(CC(=O)O)Cc1cccc(COC2(F)C=CC(c3cc(F)ccc3F)=CC2)c1.
What is the InChIKey of 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid?
The InChIKey is SXMAVLYKLQVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO5S/c1-2-34(31,32)28(15-23(29)30)14-17-4-3-5-18(12-17)16-33-24(27)10-8-19(9-11-24)21-13-20(25)6-7-22(21)26/h3-10,12-13H,2,11,14-16H2,1H3,(H,29,30).
What are the key properties of 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid?
2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid has a molecular weight of 495.52 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(2,5-difluorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]oxymethyl]phenyl]methyl-ethylsulfonylamino]acetic acid is sourced from PubChem (CID 67256296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).