3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide

C18H21NO4S — CID 2992423

IUPAC3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide
SMILESCOc1cc(C(=O)NCCSc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H21NO4S/c1-21-15-11-13(12-16(22-2)17(15)23-3)18(20)19-9-10-24-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,19,20)
InChIKeyKSXHPZRIUDKNSK-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.23
Rot. Bonds8

About 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide

3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 2992423) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide
PubChem CID2992423
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide
SMILESCOc1cc(C(=O)NCCSc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H21NO4S/c1-21-15-11-13(12-16(22-2)17(15)23-3)18(20)19-9-10-24-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,19,20)
InChIKeyKSXHPZRIUDKNSK-UHFFFAOYSA-N
XLogP3.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Trimethobenzamide
CID 5577
Troxipide
CID 5597
Trimethobenzamide Hydrochloride
CID 68385
Capobenic Acid
CID 30627
Benzamide, N-(2-(1-pyrrolidinyl)ethyl)-3,4,5-trimethoxy-, monohydrochloride
CID 2947321
3,4,5-Trimethoxy-N(2,2,2-tri-CL-1-(4,5-dihydro-1,3-thiazol-2-ylthio)ET)benzamide
CID 3436697
3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 819330
N-Benzoyldeacetylthiocolchicine
CID 339411
1-(3-Phenylprop-2-enyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
CID 1048988
Tricetamide
CID 67763
Colchicine, N-benzoyl-N-deacetyl-10-thio-
CID 44566
N-Benzyl-3,4,5-trimethoxybenzamide
CID 736962

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide (CID 2992423) is 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide is COc1cc(C(=O)NCCSc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is KSXHPZRIUDKNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-21-15-11-13(12-16(22-2)17(15)23-3)18(20)19-9-10-24-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide?
3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 347.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 2992423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).