N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide

C26H28N2O6S — CID 23099692

IUPACN-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)c(OC)c1
InChIInChI=1S/C26H28N2O6S/c1-16(25(29)28-21-12-9-19(31-2)15-23(21)33-4)35-20-10-7-18(8-11-20)27-26(30)17-6-13-22(32-3)24(14-17)34-5/h6-16H,1-5H3,(H,27,30)(H,28,29)
InChIKeyHJSHPKRVKMUPNK-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.09
Rot. Bonds10

About N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 23099692) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID23099692
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC NameN-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)c(OC)c1
InChIInChI=1S/C26H28N2O6S/c1-16(25(29)28-21-12-9-19(31-2)15-23(21)33-4)35-20-10-7-18(8-11-20)27-26(30)17-6-13-22(32-3)24(14-17)34-5/h6-16H,1-5H3,(H,27,30)(H,28,29)
InChIKeyHJSHPKRVKMUPNK-UHFFFAOYSA-N
XLogP5.09
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
(2R)-N-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9398153
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776672
3,4-dimethoxy-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 6459943
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 22780100
2-[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22782366
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 18900966
N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188120
N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 21386262
N-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902664
N-(2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316287

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 23099692) is N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)c(OC)c1.
What is the InChIKey of N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is HJSHPKRVKMUPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-16(25(29)28-21-12-9-19(31-2)15-23(21)33-4)35-20-10-7-18(8-11-20)27-26(30)17-6-13-22(32-3)24(14-17)34-5/h6-16H,1-5H3,(H,27,30)(H,28,29).
What are the key properties of N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 496.59 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23099692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).