N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide

C26H28N2O2S — CID 18907161

IUPACN-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H28N2O2S/c1-5-23(26(30)28-24-18(3)8-6-9-19(24)4)31-22-11-7-10-21(16-22)27-25(29)20-14-12-17(2)13-15-20/h6-16,23H,5H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyCGHNOWAJFMDLML-UHFFFAOYSA-N
MW432.59 g/mol
LogP6.37
Rot. Bonds7

About N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide

N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18907161) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID18907161
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC NameN-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H28N2O2S/c1-5-23(26(30)28-24-18(3)8-6-9-19(24)4)31-22-11-7-10-21(16-22)27-25(29)20-14-12-17(2)13-15-20/h6-16,23H,5H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyCGHNOWAJFMDLML-UHFFFAOYSA-N
XLogP6.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
2-hydroxy-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907189
2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907176
4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 19299009
N-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907137
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897165
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 19299003
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide (CID 18907161) is N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide is CCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is CGHNOWAJFMDLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-5-23(26(30)28-24-18(3)8-6-9-19(24)4)31-22-11-7-10-21(16-22)27-25(29)20-14-12-17(2)13-15-20/h6-16,23H,5H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 432.59 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18907161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).