4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile

C22H22F6N2O3S — CID 150400833

IUPAC4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)S(=O)(=O)CC(O)(CNc1ccc(C#N)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O3S/c1-19(2,3)34(32,33)13-20(31,15-5-4-6-16(9-15)21(23,24)25)12-30-17-8-7-14(11-29)18(10-17)22(26,27)28/h4-10,30-31H,12-13H2,1-3H3
InChIKeyHDSWZKTYSLMWCH-UHFFFAOYSA-N
MW508.48 g/mol
LogP5.11
Rot. Bonds6

About 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 150400833) has the molecular formula C22H22F6N2O3S and a molecular weight of 508.48 g/mol. Its IUPAC name is 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID150400833
Molecular FormulaC22H22F6N2O3S
Molecular Weight508.48 g/mol
Exact Mass508.13
IUPAC Name4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)S(=O)(=O)CC(O)(CNc1ccc(C#N)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O3S/c1-19(2,3)34(32,33)13-20(31,15-5-4-6-16(9-15)21(23,24)25)12-30-17-8-7-14(11-29)18(10-17)22(26,27)28/h4-10,30-31H,12-13H2,1-3H3
InChIKeyHDSWZKTYSLMWCH-UHFFFAOYSA-N
XLogP5.11
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile
CID 151505539
3-tert-butylsulfonyl-2-(4-chlorophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 71660091
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 166339847
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 139895089
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 71660208
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82834936
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 155549420

Frequently Asked Questions

What is the IUPAC name of 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile (CID 150400833) is 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile is CC(C)(C)S(=O)(=O)CC(O)(CNc1ccc(C#N)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HDSWZKTYSLMWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O3S/c1-19(2,3)34(32,33)13-20(31,15-5-4-6-16(9-15)21(23,24)25)12-30-17-8-7-14(11-29)18(10-17)22(26,27)28/h4-10,30-31H,12-13H2,1-3H3.
What are the key properties of 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 508.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 150400833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).