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

C22H28N2O3S — CID 19631000

IUPACN-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-15(21(26)24-17-6-10-18(27-5)11-7-17)28-19-12-8-16(9-13-19)23-20(25)14-22(2,3)4/h6-13,15H,14H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyZPGLXIFWAFCQDS-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.19
Rot. Bonds7

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

N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 19631000) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID19631000
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-15(21(26)24-17-6-10-18(27-5)11-7-17)28-19-12-8-16(9-13-19)23-20(25)14-22(2,3)4/h6-13,15H,14H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyZPGLXIFWAFCQDS-UHFFFAOYSA-N
XLogP5.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-N-[4-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylphenyl]butanamide
CID 22776030
N-(4-methoxyphenyl)-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 22777404
N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23096005
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 92676279
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907524
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
N-[4-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23098781

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 19631000) is N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is COc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)CC(C)(C)C)cc2)cc1.
What is the InChIKey of N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is ZPGLXIFWAFCQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15(21(26)24-17-6-10-18(27-5)11-7-17)28-19-12-8-16(9-13-19)23-20(25)14-22(2,3)4/h6-13,15H,14H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 400.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 19631000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).