N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide

C25H26N2O3S — CID 18906587

IUPACN-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C25H26N2O3S/c1-4-23(25(29)27-18-10-7-12-20(15-18)30-3)31-21-13-8-11-19(16-21)26-24(28)22-14-6-5-9-17(22)2/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJEWPQXRBHMWZBN-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.77
Rot. Bonds8

About N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide

N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 18906587) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
PubChem CID18906587
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C25H26N2O3S/c1-4-23(25(29)27-18-10-7-12-20(15-18)30-3)31-21-13-8-11-19(16-21)26-24(28)22-14-6-5-9-17(22)2/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJEWPQXRBHMWZBN-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

2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
2-methyl-N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18906576
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906565
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23743067
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
2-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]benzamide
CID 18903443
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903385
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18903991
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906551

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide (CID 18906587) is N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide is CCC(Sc1cccc(NC(=O)c2ccccc2C)c1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is JEWPQXRBHMWZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-4-23(25(29)27-18-10-7-12-20(15-18)30-3)31-21-13-8-11-19(16-21)26-24(28)22-14-6-5-9-17(22)2/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide?
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide 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 N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 18906587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).