N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

C22H18ClFN2O3S2 — CID 92642741

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFN2O3S2/c23-15-5-8-17(9-6-15)30-12-11-25-22(27)14-26-20-10-7-16(24)13-19(20)18-3-1-2-4-21(18)31(26,28)29/h1-10,13H,11-12,14H2,(H,25,27)
InChIKeyLZDXRISCVJHUNS-UHFFFAOYSA-N
MW476.98 g/mol
LogP4.56
Rot. Bonds6

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

N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 92642741) has the molecular formula C22H18ClFN2O3S2 and a molecular weight of 476.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
PubChem CID92642741
Molecular FormulaC22H18ClFN2O3S2
Molecular Weight476.98 g/mol
Exact Mass476.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFN2O3S2/c23-15-5-8-17(9-6-15)30-12-11-25-22(27)14-26-20-10-7-16(24)13-19(20)18-3-1-2-4-21(18)31(26,28)29/h1-10,13H,11-12,14H2,(H,25,27)
InChIKeyLZDXRISCVJHUNS-UHFFFAOYSA-N
XLogP4.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 28591800
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-methylbutyl)acetamide
CID 50746360
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591749
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 99950553
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30396258
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 28636819
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 50746355
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 92642774
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
CID 92684388
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 92646681
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 92642741) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The InChIKey is LZDXRISCVJHUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S2/c23-15-5-8-17(9-6-15)30-12-11-25-22(27)14-26-20-10-7-16(24)13-19(20)18-3-1-2-4-21(18)31(26,28)29/h1-10,13H,11-12,14H2,(H,25,27).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 476.98 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 92642741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).