N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H14ClF4NO2S — CID 23439381

IUPACN-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCc1c(NC(=O)C(C)(O)C(F)(F)F)ccc(Sc2ccc(F)cc2)c1Cl
InChIInChI=1S/C17H14ClF4NO2S/c1-9-12(23-15(24)16(2,25)17(20,21)22)7-8-13(14(9)18)26-11-5-3-10(19)4-6-11/h3-8,25H,1-2H3,(H,23,24)
InChIKeyKNBKDSHSAXSDLD-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.19
Rot. Bonds4

About N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 23439381) has the molecular formula C17H14ClF4NO2S and a molecular weight of 407.82 g/mol. Its IUPAC name is N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID23439381
Molecular FormulaC17H14ClF4NO2S
Molecular Weight407.82 g/mol
Exact Mass407.04
IUPAC NameN-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCc1c(NC(=O)C(C)(O)C(F)(F)F)ccc(Sc2ccc(F)cc2)c1Cl
InChIInChI=1S/C17H14ClF4NO2S/c1-9-12(23-15(24)16(2,25)17(20,21)22)7-8-13(14(9)18)26-11-5-3-10(19)4-6-11/h3-8,25H,1-2H3,(H,23,24)
InChIKeyKNBKDSHSAXSDLD-UHFFFAOYSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(benzenesulfonyl)-3-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10621403
N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
CID 14064757
2-hydroxy-2-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 155528409
N-[3-chloro-4-(4-fluorophenyl)sulfonyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 17929747
N-[2-chloro-4-(2-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287177
N-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287196
N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287400
N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287456
N-[2-chloro-4-(2-methylphenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621271
3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide
CID 23439410
3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfonyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide
CID 23439468
[2-Chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate
CID 23439469

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 23439381) is N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is Cc1c(NC(=O)C(C)(O)C(F)(F)F)ccc(Sc2ccc(F)cc2)c1Cl.
What is the InChIKey of N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is KNBKDSHSAXSDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4NO2S/c1-9-12(23-15(24)16(2,25)17(20,21)22)7-8-13(14(9)18)26-11-5-3-10(19)4-6-11/h3-8,25H,1-2H3,(H,23,24).
What are the key properties of N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 407.82 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 23439381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).