3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C18H15F3N2O4S — CID 10112342

IUPAC3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O4S/c1-17(25,11-28(26,27)14-5-3-2-4-6-14)16(24)23-13-8-7-12(10-22)15(9-13)18(19,20)21/h2-9,25H,11H2,1H3,(H,23,24)
InChIKeyGDXNOJUTJPBYEC-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.74
Rot. Bonds5

About 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 10112342) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID10112342
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O4S/c1-17(25,11-28(26,27)14-5-3-2-4-6-14)16(24)23-13-8-7-12(10-22)15(9-13)18(19,20)21/h2-9,25H,11H2,1H3,(H,23,24)
InChIKeyGDXNOJUTJPBYEC-UHFFFAOYSA-N
XLogP2.74
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Bicalutamide
CID 2375
(R)-Bicalutamide
CID 56069
(S)-Bicalutamide
CID 441405
Acetothiolutamide
CID 10873814
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(4-isothiocyanatophenyl)sulfanyl]-2-methylpropanamide
CID 9954749
(2S)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 9956430
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(3-isothiocyanatophenyl)sulfanyl]-2-methylpropanamide
CID 10670612
(2S)-3-[(4-aminophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 10715687
(2S)-3-[(3-aminophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 10715688
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(4-isothiocyanatophenyl)sulfanyl]-2-methylpropanamide
CID 10717833
(2R)-3-[(4-aminophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 11794987
Bicalutamide sulfide
CID 9800987

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 10112342) is 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is GDXNOJUTJPBYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c1-17(25,11-28(26,27)14-5-3-2-4-6-14)16(24)23-13-8-7-12(10-22)15(9-13)18(19,20)21/h2-9,25H,11H2,1H3,(H,23,24).
What are the key properties of 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 412.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 10112342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).