N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

C21H24ClFN2O2S — CID 18907275

IUPACN-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFN2O2S/c1-13(20(27)25-15-8-9-18(23)17(22)11-15)28-16-7-5-6-14(10-16)24-19(26)12-21(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyAYKFMIORDJZBIG-UHFFFAOYSA-N
MW422.95 g/mol
LogP5.97
Rot. Bonds6

About N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 18907275) has the molecular formula C21H24ClFN2O2S and a molecular weight of 422.95 g/mol. Its IUPAC name is N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID18907275
Molecular FormulaC21H24ClFN2O2S
Molecular Weight422.95 g/mol
Exact Mass422.12
IUPAC NameN-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFN2O2S/c1-13(20(27)25-15-8-9-18(23)17(22)11-15)28-16-7-5-6-14(10-16)24-19(26)12-21(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyAYKFMIORDJZBIG-UHFFFAOYSA-N
XLogP5.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23098448
N-(3-chloro-4-fluorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901803
ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907297
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740662
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907417
N-(4-acetamidophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide
CID 18902430
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
3,3-dimethyl-N-[4-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylphenyl]butanamide
CID 22776030
N-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18901523
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900577

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 18907275) is N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is AYKFMIORDJZBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2S/c1-13(20(27)25-15-8-9-18(23)17(22)11-15)28-16-7-5-6-14(10-16)24-19(26)12-21(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 422.95 g/mol, XLogP of 5.97, 6 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-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18907275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).