3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide

C20H24N2O6S — CID 27882769

IUPAC3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCSCc2ccc(C)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H24N2O6S/c1-13-5-7-14(8-6-13)12-29-10-9-21-20(23)15-11-16(26-2)18(27-3)19(28-4)17(15)22(24)25/h5-8,11H,9-10,12H2,1-4H3,(H,21,23)
InChIKeyHDNPHQKBEYGLPK-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.59
Rot. Bonds10

About 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide

3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide (PubChem CID 27882769) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
PubChem CID27882769
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCSCc2ccc(C)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H24N2O6S/c1-13-5-7-14(8-6-13)12-29-10-9-21-20(23)15-11-16(26-2)18(27-3)19(28-4)17(15)22(24)25/h5-8,11H,9-10,12H2,1-4H3,(H,21,23)
InChIKeyHDNPHQKBEYGLPK-UHFFFAOYSA-N
XLogP3.59
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 27708107
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 27990967
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
2-amino-3,4,5-trimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 110181256
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46424831
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28590998

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide (CID 27882769) is 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide is COc1cc(C(=O)NCCSCc2ccc(C)cc2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide?
The InChIKey is HDNPHQKBEYGLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-13-5-7-14(8-6-13)12-29-10-9-21-20(23)15-11-16(26-2)18(27-3)19(28-4)17(15)22(24)25/h5-8,11H,9-10,12H2,1-4H3,(H,21,23).
What are the key properties of 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide?
3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide has a molecular weight of 420.49 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 27882769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).