methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate

C24H16ClF4NO4S2 — CID 66907323

IUPACmethyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C24H16ClF4NO4S2/c1-34-23(31)15-7-9-16(10-8-15)36(32,33)30(22-21(25)17-4-2-3-5-20(17)35-22)13-14-6-11-19(26)18(12-14)24(27,28)29/h2-12H,13H2,1H3
InChIKeyKFUPVFZEGHAMFQ-UHFFFAOYSA-N
MW557.97 g/mol
LogP6.89
Rot. Bonds6

About methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate

methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate (PubChem CID 66907323) has the molecular formula C24H16ClF4NO4S2 and a molecular weight of 557.97 g/mol. Its IUPAC name is methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
PubChem CID66907323
Molecular FormulaC24H16ClF4NO4S2
Molecular Weight557.97 g/mol
Exact Mass557.01
IUPAC Namemethyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C24H16ClF4NO4S2/c1-34-23(31)15-7-9-16(10-8-15)36(32,33)30(22-21(25)17-4-2-3-5-20(17)35-22)13-14-6-11-19(26)18(12-14)24(27,28)29/h2-12H,13H2,1H3
InChIKeyKFUPVFZEGHAMFQ-UHFFFAOYSA-N
XLogP6.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.97
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]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

3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907001
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-formyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 87199009
4-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)benzenesulfonamide
CID 77215425
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473
4-acetyl-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 66907688
tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;methane;3-methyl-1-benzothiophen-2-amine;3-methyl-1-benzothiophene-2-carboxylic acid;4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid;methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;methyl 4-[(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate;hydrochloride
CID 159422139
1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 87198996
methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
CID 66907742
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66907245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate (CID 66907323) is methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
The InChIKey is KFUPVFZEGHAMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4NO4S2/c1-34-23(31)15-7-9-16(10-8-15)36(32,33)30(22-21(25)17-4-2-3-5-20(17)35-22)13-14-6-11-19(26)18(12-14)24(27,28)29/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate?
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate has a molecular weight of 557.97 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 66907323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).