N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

C24H32N2O3S — CID 18907461

IUPACN-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)CC(C)(C)C)c2)cc1
InChIInChI=1S/C24H32N2O3S/c1-6-21(23(28)26-17-11-13-19(14-12-17)29-7-2)30-20-10-8-9-18(15-20)25-22(27)16-24(3,4)5/h8-15,21H,6-7,16H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyREOXJJFZOMPDJU-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.97
Rot. Bonds9

About N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 18907461) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID18907461
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC NameN-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)CC(C)(C)C)c2)cc1
InChIInChI=1S/C24H32N2O3S/c1-6-21(23(28)26-17-11-13-19(14-12-17)29-7-2)30-20-10-8-9-18(15-20)25-22(27)16-24(3,4)5/h8-15,21H,6-7,16H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyREOXJJFZOMPDJU-UHFFFAOYSA-N
XLogP5.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907417
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
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-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906022
ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18905713
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907524
3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18905739
ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907297
2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide
CID 18894361
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
N-[3-[1-(4-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901404

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 18907461) is N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CCOc1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)CC(C)(C)C)c2)cc1.
What is the InChIKey of N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is REOXJJFZOMPDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-6-21(23(28)26-17-11-13-19(14-12-17)29-7-2)30-20-10-8-9-18(15-20)25-22(27)16-24(3,4)5/h8-15,21H,6-7,16H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 428.60 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18907461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).