N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide

C27H30N2O5S — CID 18902852

IUPACN-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H30N2O5S/c1-5-25(27(31)29-21-12-7-8-13-22(21)34-6-2)35-20-11-9-10-19(17-20)28-26(30)18-14-15-23(32-3)24(16-18)33-4/h7-17,25H,5-6H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyJMKLUICBBJMDLE-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.86
Rot. Bonds11

About N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902852) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID18902852
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC NameN-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H30N2O5S/c1-5-25(27(31)29-21-12-7-8-13-22(21)34-6-2)35-20-11-9-10-19(17-20)28-26(30)18-14-15-23(32-3)24(16-18)33-4/h7-17,25H,5-6H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyJMKLUICBBJMDLE-UHFFFAOYSA-N
XLogP5.86
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902823
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid
CID 18902868
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308381
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905434
3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914
3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902863
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907748
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
2-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]benzamide
CID 18903443

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902852) is N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is CCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is JMKLUICBBJMDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-5-25(27(31)29-21-12-7-8-13-22(21)34-6-2)35-20-11-9-10-19(17-20)28-26(30)18-14-15-23(32-3)24(16-18)33-4/h7-17,25H,5-6H2,1-4H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 494.61 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).