N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

C24H23ClN2O3S2 — CID 28591749

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O3S2/c1-17-6-11-22-21(14-17)20-4-2-3-5-23(20)32(29,30)27(22)15-24(28)26-12-13-31-16-18-7-9-19(25)10-8-18/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)
InChIKeyLAINDYLPNFOCTA-UHFFFAOYSA-N
MW487.05 g/mol
LogP4.87
Rot. Bonds7

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 28591749) has the molecular formula C24H23ClN2O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
PubChem CID28591749
Molecular FormulaC24H23ClN2O3S2
Molecular Weight487.05 g/mol
Exact Mass486.08
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O3S2/c1-17-6-11-22-21(14-17)20-4-2-3-5-23(20)32(29,30)27(22)15-24(28)26-12-13-31-16-18-7-9-19(25)10-8-18/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)
InChIKeyLAINDYLPNFOCTA-UHFFFAOYSA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.05
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide 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

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 28591800
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 92642741
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 28591663
N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877
N-(4-chloro-2-methylphenyl)-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591715
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2284206
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591979
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882923

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 28591749) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCSCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The InChIKey is LAINDYLPNFOCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S2/c1-17-6-11-22-21(14-17)20-4-2-3-5-23(20)32(29,30)27(22)15-24(28)26-12-13-31-16-18-7-9-19(25)10-8-18/h2-11,14H,12-13,15-16H2,1H3,(H,26,28).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 487.05 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 28591749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).