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

C26H28N2O4S — CID 23095968

IUPACN-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC
InChIInChI=1S/C26H28N2O4S/c1-16-6-8-21(14-17(16)2)28-25(29)18(3)33-22-11-9-20(10-12-22)27-26(30)19-7-13-23(31-4)24(15-19)32-5/h6-15,18H,1-5H3,(H,27,30)(H,28,29)
InChIKeyJAGNWKLPRZMQOV-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.69
Rot. Bonds8

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

N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 23095968) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID23095968
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC
InChIInChI=1S/C26H28N2O4S/c1-16-6-8-21(14-17(16)2)28-25(29)18(3)33-22-11-9-20(10-12-22)27-26(30)19-7-13-23(31-4)24(15-19)32-5/h6-15,18H,1-5H3,(H,27,30)(H,28,29)
InChIKeyJAGNWKLPRZMQOV-UHFFFAOYSA-N
XLogP5.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 22780100
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099692
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902697
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
3,4-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776412
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902823
N-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902675
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907863
4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide
CID 28570664
4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide
CID 8633884
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 23095968) is N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC.
What is the InChIKey of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is JAGNWKLPRZMQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-16-6-8-21(14-17(16)2)28-25(29)18(3)33-22-11-9-20(10-12-22)27-26(30)19-7-13-23(31-4)24(15-19)32-5/h6-15,18H,1-5H3,(H,27,30)(H,28,29).
What are the key properties of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 464.59 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23095968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).