N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

C22H27ClN2O2S — CID 18907417

IUPACN-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O2S/c1-5-19(21(27)25-16-9-6-8-15(23)12-16)28-18-11-7-10-17(13-18)24-20(26)14-22(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyHRAJYNAWAVRDHB-UHFFFAOYSA-N
MW418.99 g/mol
LogP6.22
Rot. Bonds7

About N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 18907417) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID18907417
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC NameN-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN2O2S/c1-5-19(21(27)25-16-9-6-8-15(23)12-16)28-18-11-7-10-17(13-18)24-20(26)14-22(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyHRAJYNAWAVRDHB-UHFFFAOYSA-N
XLogP6.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907461
(2S)-N-(3-chlorophenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 92674766
N-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907430
2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]benzamide
CID 18907475
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903385
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907275
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
3-chloro-N-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18904852

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 18907417) is N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is HRAJYNAWAVRDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-5-19(21(27)25-16-9-6-8-15(23)12-16)28-18-11-7-10-17(13-18)24-20(26)14-22(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 418.99 g/mol, XLogP of 6.22, 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-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18907417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).