3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide

C17H17ClFNOS — CID 5104795

IUPAC3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17ClFNOS/c1-17(2,11-18)16(21)20-13-5-9-15(10-6-13)22-14-7-3-12(19)4-8-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyBRIAXERVVRHNEK-UHFFFAOYSA-N
MW337.85 g/mol
LogP5.18
Rot. Bonds5

About 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide

3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide (PubChem CID 5104795) has the molecular formula C17H17ClFNOS and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide
PubChem CID5104795
Molecular FormulaC17H17ClFNOS
Molecular Weight337.85 g/mol
Exact Mass337.07
IUPAC Name3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17ClFNOS/c1-17(2,11-18)16(21)20-13-5-9-15(10-6-13)22-14-7-3-12(19)4-8-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyBRIAXERVVRHNEK-UHFFFAOYSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[4-[(2-chloroacetyl)amino]phenyl]sulfanylphenyl]acetamide
CID 1934236
Acetamide, N-(4-(phenylthio)phenyl)-
CID 148713
2-Chloro-N-[2-(phenylsulfanyl)phenyl]acetamide
CID 2404883
N-[4-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylphenyl]-2,2-dimethylpropanamide
CID 265982
Acetamide, N-(4-fluorophenyl)-2-phenylthio-
CID 532041
Phenylthioacetamide, N-(2-fluorophenyl)-
CID 532867
N,N'-(Thiodi-4,1-phenylene)bis(acetamide)
CID 232562
2-Chloro-N-[4-(methylsulfanyl)phenyl]acetamide
CID 296365
N-{4-[(4-fluorophenyl)sulfanyl]phenyl}-2-methylpropanamide
CID 3793688
N-(2,4-difluorophenyl)-3-phenylthiopropanamide
CID 806247
2-chloro-N-(4-(cyanosulfanyl)-2-fluorophenyl)acetamide
CID 2404974
N-(2-fluorophenyl)-3-(phenylsulfanyl)propanamide
CID 881489

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide (CID 5104795) is 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1.
What is the InChIKey of 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide?
The InChIKey is BRIAXERVVRHNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNOS/c1-17(2,11-18)16(21)20-13-5-9-15(10-6-13)22-14-7-3-12(19)4-8-14/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide?
3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide has a molecular weight of 337.85 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-fluorophenyl)sulfanylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 5104795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).