methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate

C27H26F7NO5S — CID 141421726

IUPACmethyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate
SMILESCCCN(C1(C(O)(C(F)(F)F)C(F)(F)F)C=CC(c2ccccc2)=C(F)C1)S(=O)(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H26F7NO5S/c1-3-15-35(41(38,39)17-18-9-11-20(12-10-18)23(36)40-2)24(25(37,26(29,30)31)27(32,33)34)14-13-21(22(28)16-24)19-7-5-4-6-8-19/h4-14,37H,3,15-17H2,1-2H3
InChIKeyUPJPYTAVEOPBIZ-UHFFFAOYSA-N
MW609.56 g/mol
LogP5.95
Rot. Bonds9

About methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate

methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate (PubChem CID 141421726) has the molecular formula C27H26F7NO5S and a molecular weight of 609.56 g/mol. Its IUPAC name is methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate
PubChem CID141421726
Molecular FormulaC27H26F7NO5S
Molecular Weight609.56 g/mol
Exact Mass609.14
IUPAC Namemethyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate
SMILESCCCN(C1(C(O)(C(F)(F)F)C(F)(F)F)C=CC(c2ccccc2)=C(F)C1)S(=O)(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H26F7NO5S/c1-3-15-35(41(38,39)17-18-9-11-20(12-10-18)23(36)40-2)24(25(37,26(29,30)31)27(32,33)34)14-13-21(22(28)16-24)19-7-5-4-6-8-19/h4-14,37H,3,15-17H2,1-2H3
InChIKeyUPJPYTAVEOPBIZ-UHFFFAOYSA-N
XLogP5.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate
CID 175094827
methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
CID 66877242
methyl 4-[[ethyl(3-hydroxypropyl)sulfamoyl]methyl]benzoate
CID 115755408
methyl 4-[[cyclopropyl(2-hydroxyethyl)sulfamoyl]methyl]benzoate
CID 43577601
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
CID 67146155
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
methyl 2-phenylazulene-6-carboxylate
CID 23257786
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[(2-methoxy-2-oxoethyl)-methylsulfamoyl]methyl]benzoic acid
CID 43362585

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate?
The IUPAC name of methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate (CID 141421726) is methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate is CCCN(C1(C(O)(C(F)(F)F)C(F)(F)F)C=CC(c2ccccc2)=C(F)C1)S(=O)(=O)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate?
The InChIKey is UPJPYTAVEOPBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7NO5S/c1-3-15-35(41(38,39)17-18-9-11-20(12-10-18)23(36)40-2)24(25(37,26(29,30)31)27(32,33)34)14-13-21(22(28)16-24)19-7-5-4-6-8-19/h4-14,37H,3,15-17H2,1-2H3.
What are the key properties of methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate?
methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate has a molecular weight of 609.56 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-fluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-propylsulfamoyl]methyl]benzoate is sourced from PubChem (CID 141421726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).