N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C26H28N2O4S — CID 18902773

IUPACN-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCCc1cccc(C)c1NC(=O)CSc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H28N2O4S/c1-5-18-9-6-8-17(2)25(18)28-24(29)16-33-21-11-7-10-20(15-21)27-26(30)19-12-13-22(31-3)23(14-19)32-4/h6-15H,5,16H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyAOUABTJPOAAYOR-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.56
Rot. Bonds9

About N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902773) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID18902773
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCCc1cccc(C)c1NC(=O)CSc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H28N2O4S/c1-5-18-9-6-8-17(2)25(18)28-24(29)16-33-21-11-7-10-20(15-21)27-26(30)19-12-13-22(31-3)23(14-19)32-4/h6-15H,5,16H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyAOUABTJPOAAYOR-UHFFFAOYSA-N
XLogP5.56
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 ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902750
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 112996997
N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902740
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902697
3-chloro-N-(2-ethyl-6-methylphenyl)-4-methoxybenzamide
CID 960097
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902823
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903277
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18907980

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902773) is N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is CCc1cccc(C)c1NC(=O)CSc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is AOUABTJPOAAYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-5-18-9-6-8-17(2)25(18)28-24(29)16-33-21-11-7-10-20(15-21)27-26(30)19-12-13-22(31-3)23(14-19)32-4/h6-15H,5,16H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 464.59 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).