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

C19H26ClFN2O2S — CID 131841855

IUPACN-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCSCCC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H26ClFN2O2S/c1-12-3-5-13(6-4-12)18(24)23-17(9-10-26-2)19(25)22-14-7-8-16(21)15(20)11-14/h7-8,11-13,17H,3-6,9-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQXDPQHYIARUYRL-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.48
Rot. Bonds7

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

N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 131841855) has the molecular formula C19H26ClFN2O2S and a molecular weight of 400.95 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID131841855
Molecular FormulaC19H26ClFN2O2S
Molecular Weight400.95 g/mol
Exact Mass400.14
IUPAC NameN-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCSCCC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H26ClFN2O2S/c1-12-3-5-13(6-4-12)18(24)23-17(9-10-26-2)19(25)22-14-7-8-16(21)15(20)11-14/h7-8,11-13,17H,3-6,9-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQXDPQHYIARUYRL-UHFFFAOYSA-N
XLogP4.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24597987
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate
CID 7299440
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 15997079
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240381
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide
CID 52510426
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7355074

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 131841855) is N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is CSCCC(NC(=O)C1CCC(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is QXDPQHYIARUYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O2S/c1-12-3-5-13(6-4-12)18(24)23-17(9-10-26-2)19(25)22-14-7-8-16(21)15(20)11-14/h7-8,11-13,17H,3-6,9-10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 400.95 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 131841855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).