N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide

C23H21F2NOS2 — CID 123916761

IUPACN-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)CC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)cc1C
InChIInChI=1S/C23H21F2NOS2/c1-15-3-8-19(13-16(15)2)26-22(27)14-23(28-20-9-4-17(24)5-10-20)29-21-11-6-18(25)7-12-21/h3-13,23H,14H2,1-2H3,(H,26,27)
InChIKeyWGVJXBWZZTYMJH-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.82
Rot. Bonds7

About N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide

N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide (PubChem CID 123916761) has the molecular formula C23H21F2NOS2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide
PubChem CID123916761
Molecular FormulaC23H21F2NOS2
Molecular Weight429.56 g/mol
Exact Mass429.10
IUPAC NameN-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)CC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)cc1C
InChIInChI=1S/C23H21F2NOS2/c1-15-3-8-19(13-16(15)2)26-22(27)14-23(28-20-9-4-17(24)5-10-20)29-21-11-6-18(25)7-12-21/h3-13,23H,14H2,1-2H3,(H,26,27)
InChIKeyWGVJXBWZZTYMJH-UHFFFAOYSA-N
XLogP6.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948414
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)urea
CID 27870039
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021226
3-cyano-N-(3,4-dimethylphenyl)butanamide
CID 82113806
N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098381
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
N-(3,4-dimethylphenyl)-2-(3-fluorophenyl)acetamide
CID 8743428
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19629753
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
N-(3,4-dimethylphenyl)-N'-[(4-fluorophenyl)methylideneamino]butanediamide
CID 3355238
N-(3,5-difluorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 36553979

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide (CID 123916761) is N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide is Cc1ccc(NC(=O)CC(Sc2ccc(F)cc2)Sc2ccc(F)cc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide?
The InChIKey is WGVJXBWZZTYMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NOS2/c1-15-3-8-19(13-16(15)2)26-22(27)14-23(28-20-9-4-17(24)5-10-20)29-21-11-6-18(25)7-12-21/h3-13,23H,14H2,1-2H3,(H,26,27).
What are the key properties of N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide?
N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide has a molecular weight of 429.56 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3,3-bis[(4-fluorophenyl)sulfanyl]propanamide is sourced from PubChem (CID 123916761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).