2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

C21H21ClF3N3O2S — CID 46224657

IUPAC2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H21ClF3N3O2S/c1-2-31(29,30)27-10-9-18(14-27)28(17-8-7-15(12-26)20(22)11-17)13-16-5-3-4-6-19(16)21(23,24)25/h3-8,11,18H,2,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyGIRSNKRRSYXJKZ-SFHVURJKSA-N
MW471.93 g/mol
LogP4.66
Rot. Bonds6

About 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 46224657) has the molecular formula C21H21ClF3N3O2S and a molecular weight of 471.93 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID46224657
Molecular FormulaC21H21ClF3N3O2S
Molecular Weight471.93 g/mol
Exact Mass471.10
IUPAC Name2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H21ClF3N3O2S/c1-2-31(29,30)27-10-9-18(14-27)28(17-8-7-15(12-26)20(22)11-17)13-16-5-3-4-6-19(16)21(23,24)25/h3-8,11,18H,2,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyGIRSNKRRSYXJKZ-SFHVURJKSA-N
XLogP4.66
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 46224657) is 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is CCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is GIRSNKRRSYXJKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2S/c1-2-31(29,30)27-10-9-18(14-27)28(17-8-7-15(12-26)20(22)11-17)13-16-5-3-4-6-19(16)21(23,24)25/h3-8,11,18H,2,9-10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 471.93 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 46224657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).