3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

C27H30N2O2S — CID 22782011

IUPAC3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCc1ccccc1NC(=O)C(Sc1ccc(NC(=O)CC(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H30N2O2S/c1-19-10-8-9-13-23(19)29-26(31)25(20-11-6-5-7-12-20)32-22-16-14-21(15-17-22)28-24(30)18-27(2,3)4/h5-17,25H,18H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyZWWMXDYNIOSQJQ-UHFFFAOYSA-N
MW446.62 g/mol
LogP6.84
Rot. Bonds7

About 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (PubChem CID 22782011) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
PubChem CID22782011
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCc1ccccc1NC(=O)C(Sc1ccc(NC(=O)CC(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H30N2O2S/c1-19-10-8-9-13-23(19)29-26(31)25(20-11-6-5-7-12-20)32-22-16-14-21(15-17-22)28-24(30)18-27(2,3)4/h5-17,25H,18H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyZWWMXDYNIOSQJQ-UHFFFAOYSA-N
XLogP6.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907506
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23098448
3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 21170650
3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907530
3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18907483
3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23100428
N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782001
2-(4-acetamidophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 19631343
N-(2,4-dimethylphenyl)-2-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712544
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907524
N-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22780109
N-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23097051

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (CID 22782011) is 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is Cc1ccccc1NC(=O)C(Sc1ccc(NC(=O)CC(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The InChIKey is ZWWMXDYNIOSQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-19-10-8-9-13-23(19)29-26(31)25(20-11-6-5-7-12-20)32-22-16-14-21(15-17-22)28-24(30)18-27(2,3)4/h5-17,25H,18H2,1-4H3,(H,28,30)(H,29,31).
What are the key properties of 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide has a molecular weight of 446.62 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 22782011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).