2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile

C22H18ClF3N2O2S — CID 71091020

IUPAC2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC3=CC(C4C=CC(C(F)(F)F)=CC4)=CCC32)cc1Cl
InChIInChI=1S/C22H18ClF3N2O2S/c23-20-12-19(7-3-17(20)13-27)31(29,30)28-10-9-16-11-15(4-8-21(16)28)14-1-5-18(6-2-14)22(24,25)26/h1,3-7,11-12,14,21H,2,8-10H2
InChIKeyHMDMNOMWVQCJHH-UHFFFAOYSA-N
MW466.91 g/mol
LogP5.30
Rot. Bonds3

About 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile

2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile (PubChem CID 71091020) has the molecular formula C22H18ClF3N2O2S and a molecular weight of 466.91 g/mol. Its IUPAC name is 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile
PubChem CID71091020
Molecular FormulaC22H18ClF3N2O2S
Molecular Weight466.91 g/mol
Exact Mass466.07
IUPAC Name2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC3=CC(C4C=CC(C(F)(F)F)=CC4)=CCC32)cc1Cl
InChIInChI=1S/C22H18ClF3N2O2S/c23-20-12-19(7-3-17(20)13-27)31(29,30)28-10-9-16-11-15(4-8-21(16)28)14-1-5-18(6-2-14)22(24,25)26/h1,3-7,11-12,14,21H,2,8-10H2
InChIKeyHMDMNOMWVQCJHH-UHFFFAOYSA-N
XLogP5.30
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.91
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile (CID 71091020) is 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC3=CC(C4C=CC(C(F)(F)F)=CC4)=CCC32)cc1Cl.
What is the InChIKey of 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile?
The InChIKey is HMDMNOMWVQCJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2S/c23-20-12-19(7-3-17(20)13-27)31(29,30)28-10-9-16-11-15(4-8-21(16)28)14-1-5-18(6-2-14)22(24,25)26/h1,3-7,11-12,14,21H,2,8-10H2.
What are the key properties of 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile?
2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile has a molecular weight of 466.91 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2,3,7,7a-tetrahydroindol-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 71091020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).