2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile

C20H20ClF3N2O3S — CID 151505539

IUPAC2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile
SMILESCC(C)S(=O)(=O)CC(O)(CNc1ccc(C#N)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N2O3S/c1-13(2)30(28,29)12-19(27,15-4-3-5-16(8-15)20(22,23)24)11-26-17-7-6-14(10-25)18(21)9-17/h3-9,13,26-27H,11-12H2,1-2H3
InChIKeyPRINIOBLNYOPPZ-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.35
Rot. Bonds7

About 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile

2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile (PubChem CID 151505539) has the molecular formula C20H20ClF3N2O3S and a molecular weight of 460.91 g/mol. Its IUPAC name is 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile
PubChem CID151505539
Molecular FormulaC20H20ClF3N2O3S
Molecular Weight460.91 g/mol
Exact Mass460.08
IUPAC Name2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile
SMILESCC(C)S(=O)(=O)CC(O)(CNc1ccc(C#N)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N2O3S/c1-13(2)30(28,29)12-19(27,15-4-3-5-16(8-15)20(22,23)24)11-26-17-7-6-14(10-25)18(21)9-17/h3-9,13,26-27H,11-12H2,1-2H3
InChIKeyPRINIOBLNYOPPZ-UHFFFAOYSA-N
XLogP4.35
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 150400833
3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 71660208
2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 63540083
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
N-(3-chloro-4-cyanophenyl)-3-(4-fluoroanilino)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 139430925
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767405
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
CID 78997573
N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55755436
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide
CID 25094855

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile (CID 151505539) is 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile is CC(C)S(=O)(=O)CC(O)(CNc1ccc(C#N)c(Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile?
The InChIKey is PRINIOBLNYOPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3S/c1-13(2)30(28,29)12-19(27,15-4-3-5-16(8-15)20(22,23)24)11-26-17-7-6-14(10-25)18(21)9-17/h3-9,13,26-27H,11-12H2,1-2H3.
What are the key properties of 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile?
2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile has a molecular weight of 460.91 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile is sourced from PubChem (CID 151505539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).