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

C16H16ClFN2O3S — CID 24597987

IUPACN-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN2O3S/c1-24-8-6-13(20-16(22)14-3-2-7-23-14)15(21)19-10-4-5-12(18)11(17)9-10/h2-5,7,9,13H,6,8H2,1H3,(H,19,21)(H,20,22)
InChIKeyMRCAOXYNYRUPJZ-UHFFFAOYSA-N
MW370.83 g/mol
LogP3.56
Rot. Bonds7

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

N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 24597987) has the molecular formula C16H16ClFN2O3S and a molecular weight of 370.83 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID24597987
Molecular FormulaC16H16ClFN2O3S
Molecular Weight370.83 g/mol
Exact Mass370.06
IUPAC NameN-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN2O3S/c1-24-8-6-13(20-16(22)14-3-2-7-23-14)15(21)19-10-4-5-12(18)11(17)9-10/h2-5,7,9,13H,6,8H2,1H3,(H,19,21)(H,20,22)
InChIKeyMRCAOXYNYRUPJZ-UHFFFAOYSA-N
XLogP3.56
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
N-[1-(3-chloro-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46508069
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
N-[1-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 4790084
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7872328
N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42146908
N-[1-[(6-methoxy-3-pyridinyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 16573534
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 131841855
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
N-[(2R)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26615693

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 24597987) is N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is CSCCC(NC(=O)c1ccco1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is MRCAOXYNYRUPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3S/c1-24-8-6-13(20-16(22)14-3-2-7-23-14)15(21)19-10-4-5-12(18)11(17)9-10/h2-5,7,9,13H,6,8H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 370.83 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 24597987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).