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

C27H30N2O4S — CID 18908005

IUPACN-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H30N2O4S/c1-6-24(26(30)29-21-14-13-17(2)15-18(21)3)34-20-10-7-9-19(16-20)28-27(31)25-22(32-4)11-8-12-23(25)33-5/h7-16,24H,6H2,1-5H3,(H,28,31)(H,29,30)
InChIKeyJERLFFRYXJGDMQ-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.08
Rot. Bonds9

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

N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 18908005) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID18908005
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC NameN-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H30N2O4S/c1-6-24(26(30)29-21-14-13-17(2)15-18(21)3)34-20-10-7-9-19(16-20)28-27(31)25-22(32-4)11-8-12-23(25)33-5/h7-16,24H,6H2,1-5H3,(H,28,31)(H,29,30)
InChIKeyJERLFFRYXJGDMQ-UHFFFAOYSA-N
XLogP6.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4,5-tetrachloro-6-[[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895993
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906565
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907991
N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908002
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
N-(2,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316719
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid
CID 18902868
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 N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 18908005) is N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is CCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is JERLFFRYXJGDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-6-24(26(30)29-21-14-13-17(2)15-18(21)3)34-20-10-7-9-19(16-20)28-27(31)25-22(32-4)11-8-12-23(25)33-5/h7-16,24H,6H2,1-5H3,(H,28,31)(H,29,30).
What are the key properties of N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 478.61 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 18908005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).