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

C26H28N2O4S — CID 18902697

IUPACN-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3c(C)cccc3C)c2)cc1OC
InChIInChI=1S/C26H28N2O4S/c1-16-8-6-9-17(2)24(16)28-25(29)18(3)33-21-11-7-10-20(15-21)27-26(30)19-12-13-22(31-4)23(14-19)32-5/h6-15,18H,1-5H3,(H,27,30)(H,28,29)
InChIKeyCTABOQLJLOFNMS-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.69
Rot. Bonds8

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

N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902697) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID18902697
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3c(C)cccc3C)c2)cc1OC
InChIInChI=1S/C26H28N2O4S/c1-16-8-6-9-17(2)24(16)28-25(29)18(3)33-21-11-7-10-20(15-21)27-26(30)19-12-13-22(31-4)23(14-19)32-5/h6-15,18H,1-5H3,(H,27,30)(H,28,29)
InChIKeyCTABOQLJLOFNMS-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

3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
N-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902675
3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18912708
N-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902664
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903277
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905001
N-[(E)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19313986
4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide
CID 28570664
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 93486919
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902773
N-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 19318691

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902697) is N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3c(C)cccc3C)c2)cc1OC.
What is the InChIKey of N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is CTABOQLJLOFNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-16-8-6-9-17(2)24(16)28-25(29)18(3)33-21-11-7-10-20(15-21)27-26(30)19-12-13-22(31-4)23(14-19)32-5/h6-15,18H,1-5H3,(H,27,30)(H,28,29).
What are the key properties of N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[3-[1-(2,6-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-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).