3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid

C33H18ClF3N2O4S2 — CID 153381149

IUPAC3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid
SMILESN#Cc1sccc1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C33H18ClF3N2O4S2/c34-27-15-21(33(40)41)6-10-24(27)19-2-1-3-20(14-19)31-30(25-12-13-44-29(25)17-38)26-16-22(35)7-11-28(26)39(31)45(42,43)23-8-4-18(5-9-23)32(36)37/h1-16,32H,(H,40,41)
InChIKeyFMSBZHYUFYHPMK-UHFFFAOYSA-N
MW663.10 g/mol
LogP9.24
Rot. Bonds7

About 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid

3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid (PubChem CID 153381149) has the molecular formula C33H18ClF3N2O4S2 and a molecular weight of 663.10 g/mol. Its IUPAC name is 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid
PubChem CID153381149
Molecular FormulaC33H18ClF3N2O4S2
Molecular Weight663.10 g/mol
Exact Mass662.03
IUPAC Name3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid
SMILESN#Cc1sccc1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C33H18ClF3N2O4S2/c34-27-15-21(33(40)41)6-10-24(27)19-2-1-3-20(14-19)31-30(25-12-13-44-29(25)17-38)26-16-22(35)7-11-28(26)39(31)45(42,43)23-8-4-18(5-9-23)32(36)37/h1-16,32H,(H,40,41)
InChIKeyFMSBZHYUFYHPMK-UHFFFAOYSA-N
XLogP9.24
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(Benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-3-chlorobenzoic acid
CID 67043444
4-[[1-Thiophen-3-ylsulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662816
4-[[5-Chloro-1-[4-(4-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid
CID 70662848
2-Chloro-4-[[1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662937
4-[[1-(4-Propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]thiophene-2-carboxylic acid
CID 70662952
4-[[5-Chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid
CID 70662964
4-[[1-(5-Phenylthiophen-2-yl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662980
5-Chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid
CID 153381131
4-[3-[3-(2,6-Dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorobenzoic acid
CID 156310456
3-Chloro-4-[3-[3-(2-cyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid
CID 156310474
3-Chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid
CID 156310481
Methyl 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoate
CID 156362234

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid (CID 153381149) is 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid is N#Cc1sccc1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid?
The InChIKey is FMSBZHYUFYHPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18ClF3N2O4S2/c34-27-15-21(33(40)41)6-10-24(27)19-2-1-3-20(14-19)31-30(25-12-13-44-29(25)17-38)26-16-22(35)7-11-28(26)39(31)45(42,43)23-8-4-18(5-9-23)32(36)37/h1-16,32H,(H,40,41).
What are the key properties of 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid?
3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid has a molecular weight of 663.10 g/mol, XLogP of 9.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 153381149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).