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

C25H24Cl2N2O4S — CID 18908002

IUPACN-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl2N2O4S/c1-4-22(24(30)28-16-11-12-18(26)19(27)14-16)34-17-8-5-7-15(13-17)29-25(31)23-20(32-2)9-6-10-21(23)33-3/h5-14,22H,4H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyIQLQDZSAEBIIMR-UHFFFAOYSA-N
MW519.45 g/mol
LogP6.77
Rot. Bonds9

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

N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 18908002) has the molecular formula C25H24Cl2N2O4S and a molecular weight of 519.45 g/mol. Its IUPAC name is N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID18908002
Molecular FormulaC25H24Cl2N2O4S
Molecular Weight519.45 g/mol
Exact Mass518.08
IUPAC NameN-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H24Cl2N2O4S/c1-4-22(24(30)28-16-11-12-18(26)19(27)14-16)34-17-8-5-7-15(13-17)29-25(31)23-20(32-2)9-6-10-21(23)33-3/h5-14,22H,4H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyIQLQDZSAEBIIMR-UHFFFAOYSA-N
XLogP6.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908005
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100585
4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896566
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907991
2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896019
N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314395
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methoxyphenyl)butanamide
CID 18901133
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
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-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 18908002) is N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is CCC(Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is IQLQDZSAEBIIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4S/c1-4-22(24(30)28-16-11-12-18(26)19(27)14-16)34-17-8-5-7-15(13-17)29-25(31)23-20(32-2)9-6-10-21(23)33-3/h5-14,22H,4H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 519.45 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 18908002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).