N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide

C24H22ClFN2O2S — CID 18904253

IUPACN-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C24H22ClFN2O2S/c1-3-22(24(30)28-19-12-7-15(2)21(25)14-19)31-20-6-4-5-18(13-20)27-23(29)16-8-10-17(26)11-9-16/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeySNVDKEFBCLHFLH-UHFFFAOYSA-N
MW456.97 g/mol
LogP6.55
Rot. Bonds7

About N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide

N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 18904253) has the molecular formula C24H22ClFN2O2S and a molecular weight of 456.97 g/mol. Its IUPAC name is N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID18904253
Molecular FormulaC24H22ClFN2O2S
Molecular Weight456.97 g/mol
Exact Mass456.11
IUPAC NameN-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C24H22ClFN2O2S/c1-3-22(24(30)28-19-12-7-15(2)21(25)14-19)31-20-6-4-5-18(13-20)27-23(29)16-8-10-17(26)11-9-16/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeySNVDKEFBCLHFLH-UHFFFAOYSA-N
XLogP6.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
4-fluoro-N-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18913102
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906879
2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907176
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18904303
2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896019
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903101
4-fluoro-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18913104
N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18906989
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide (CID 18904253) is N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide is CCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is SNVDKEFBCLHFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O2S/c1-3-22(24(30)28-19-12-7-15(2)21(25)14-19)31-20-6-4-5-18(13-20)27-23(29)16-8-10-17(26)11-9-16/h4-14,22H,3H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 456.97 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 18904253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).