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

C23H14ClF4NO4S2 — CID 66907001

IUPAC3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H14ClF4NO4S2/c24-20-16-6-1-2-7-19(16)34-21(20)29(12-13-8-9-18(25)17(10-13)23(26,27)28)35(32,33)15-5-3-4-14(11-15)22(30)31/h1-11H,12H2,(H,30,31)
InChIKeyLIJLQGPHISBVBA-UHFFFAOYSA-N
MW543.95 g/mol
LogP6.81
Rot. Bonds6

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

3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid (PubChem CID 66907001) has the molecular formula C23H14ClF4NO4S2 and a molecular weight of 543.95 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
PubChem CID66907001
Molecular FormulaC23H14ClF4NO4S2
Molecular Weight543.95 g/mol
Exact Mass543.00
IUPAC Name3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C23H14ClF4NO4S2/c24-20-16-6-1-2-7-19(16)34-21(20)29(12-13-8-9-18(25)17(10-13)23(26,27)28)35(32,33)15-5-3-4-14(11-15)22(30)31/h1-11H,12H2,(H,30,31)
InChIKeyLIJLQGPHISBVBA-UHFFFAOYSA-N
XLogP6.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.95
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-formyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 87199009
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
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
4-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473
1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 87198996
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 66906718
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66907245
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-[(1R)-1-hydroxyethyl]-1-benzothiophen-2-yl]ethanesulfonamide
CID 131635700
4-acetyl-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 66907688

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid (CID 66907001) is 3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid?
The InChIKey is LIJLQGPHISBVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF4NO4S2/c24-20-16-6-1-2-7-19(16)34-21(20)29(12-13-8-9-18(25)17(10-13)23(26,27)28)35(32,33)15-5-3-4-14(11-15)22(30)31/h1-11H,12H2,(H,30,31).
What are the key properties of 3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid?
3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid has a molecular weight of 543.95 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66907001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).