4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide

C25H26N2O3S — CID 18903690

IUPAC4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1ccccc1C
InChIInChI=1S/C25H26N2O3S/c1-4-23(25(29)27-22-11-6-5-8-17(22)2)31-21-10-7-9-19(16-21)26-24(28)18-12-14-20(30-3)15-13-18/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyNJEMYJBZCZVSCS-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.77
Rot. Bonds8

About 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide

4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18903690) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
PubChem CID18903690
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1ccccc1C
InChIInChI=1S/C25H26N2O3S/c1-4-23(25(29)27-22-11-6-5-8-17(22)2)31-21-10-7-9-19(16-21)26-24(28)18-12-14-20(30-3)15-13-18/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyNJEMYJBZCZVSCS-UHFFFAOYSA-N
XLogP5.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
2-(3-acetamidophenyl)sulfanyl-N-(2-methylphenyl)butanamide
CID 18901098
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903384
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906587
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18912963
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
2-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]benzamide
CID 18903443
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18909990

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 18903690) is 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1ccccc1C.
What is the InChIKey of 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is NJEMYJBZCZVSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-4-23(25(29)27-22-11-6-5-8-17(22)2)31-21-10-7-9-19(16-21)26-24(28)18-12-14-20(30-3)15-13-18/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 434.56 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18903690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).