N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide

C21H18ClFN2O3S — CID 18904539

IUPACN-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN2O3S/c1-2-19(21(27)25-14-8-9-17(23)16(22)12-14)29-15-6-3-5-13(11-15)24-20(26)18-7-4-10-28-18/h3-12,19H,2H2,1H3,(H,24,26)(H,25,27)
InChIKeyHGJAVWGSAHPZPP-UHFFFAOYSA-N
MW432.90 g/mol
LogP5.83
Rot. Bonds7

About N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide

N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18904539) has the molecular formula C21H18ClFN2O3S and a molecular weight of 432.90 g/mol. Its IUPAC name is N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID18904539
Molecular FormulaC21H18ClFN2O3S
Molecular Weight432.90 g/mol
Exact Mass432.07
IUPAC NameN-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN2O3S/c1-2-19(21(27)25-14-8-9-17(23)16(22)12-14)29-15-6-3-5-13(11-15)24-20(26)18-7-4-10-28-18/h3-12,19H,2H2,1H3,(H,24,26)(H,25,27)
InChIKeyHGJAVWGSAHPZPP-UHFFFAOYSA-N
XLogP5.83
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18902235
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904552
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904532
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316692
N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913173
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 23097996
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-fluorophenyl)butanamide
CID 18275938

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide (CID 18904539) is N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide is CCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is HGJAVWGSAHPZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S/c1-2-19(21(27)25-14-8-9-17(23)16(22)12-14)29-15-6-3-5-13(11-15)24-20(26)18-7-4-10-28-18/h3-12,19H,2H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide?
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 432.90 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 18904539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).