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

C25H26N2O2S — CID 18906859

IUPAC3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H26N2O2S/c1-4-23(25(29)27-20-11-6-9-18(3)15-20)30-22-13-7-12-21(16-22)26-24(28)19-10-5-8-17(2)14-19/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyNHLOEAPXRVMLSW-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.07
Rot. Bonds7

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

3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18906859) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
PubChem CID18906859
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H26N2O2S/c1-4-23(25(29)27-20-11-6-9-18(3)15-20)30-22-13-7-12-21(16-22)26-24(28)19-10-5-8-17(2)14-19/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyNHLOEAPXRVMLSW-UHFFFAOYSA-N
XLogP6.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906879
3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18906896
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905128
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
3-methyl-N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18906716
3-chloro-N-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18904852
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903385
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904552
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902823

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 18906859) is 3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is NHLOEAPXRVMLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-4-23(25(29)27-20-11-6-9-18(3)15-20)30-22-13-7-12-21(16-22)26-24(28)19-10-5-8-17(2)14-19/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of 3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 418.56 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18906859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).