2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide

C26H28N2O4S — CID 18907944

IUPAC2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(SCC(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C26H28N2O4S/c1-17(2)18-11-13-19(14-12-18)27-24(29)16-33-21-8-5-7-20(15-21)28-26(30)25-22(31-3)9-6-10-23(25)32-4/h5-15,17H,16H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyQJTYNPAIPXCLMK-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.81
Rot. Bonds9

About 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide

2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide (PubChem CID 18907944) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
PubChem CID18907944
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(SCC(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C26H28N2O4S/c1-17(2)18-11-13-19(14-12-18)27-24(29)16-33-21-8-5-7-20(15-21)28-26(30)25-22(31-3)9-6-10-23(25)32-4/h5-15,17H,16H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyQJTYNPAIPXCLMK-UHFFFAOYSA-N
XLogP5.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907967
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907982
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
8-[[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897372
3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18907980
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308001
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
2,6-dimethoxy-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299834
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2978975
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299824

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide (CID 18907944) is 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide is COc1cccc(OC)c1C(=O)Nc1cccc(SCC(=O)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide?
The InChIKey is QJTYNPAIPXCLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-17(2)18-11-13-19(14-12-18)27-24(29)16-33-21-8-5-7-20(15-21)28-26(30)25-22(31-3)9-6-10-23(25)32-4/h5-15,17H,16H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide?
2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide has a molecular weight of 464.59 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18907944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).