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

C25H26N2O3S — CID 22780100

IUPACN-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-16-5-8-21(15-17(16)2)27-24(28)18(3)31-23-13-9-20(10-14-23)26-25(29)19-6-11-22(30-4)12-7-19/h5-15,18H,1-4H3,(H,26,29)(H,27,28)
InChIKeyUATMYZGQWJGYLP-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.68
Rot. Bonds7

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

N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 22780100) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID22780100
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-16-5-8-21(15-17(16)2)27-24(28)18(3)31-23-13-9-20(10-14-23)26-25(29)19-6-11-22(30-4)12-7-19/h5-15,18H,1-4H3,(H,26,29)(H,27,28)
InChIKeyUATMYZGQWJGYLP-UHFFFAOYSA-N
XLogP5.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
N-(4-bromo-3-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43909486
4-methoxy-N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]benzamide
CID 23098487
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-(4-methoxyphenyl)-4-propan-2-ylsulfanylbenzamide
CID 18587119
N-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906732
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903542
N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099692
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide (CID 22780100) is N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C)c(C)c3)cc2)cc1.
What is the InChIKey of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is UATMYZGQWJGYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-16-5-8-21(15-17(16)2)27-24(28)18(3)31-23-13-9-20(10-14-23)26-25(29)19-6-11-22(30-4)12-7-19/h5-15,18H,1-4H3,(H,26,29)(H,27,28).
What are the key properties of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 434.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 22780100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).