2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide

C27H21Cl2N3O5S2 — CID 43882953

IUPAC2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3c4ccc(Cl)cc4-c4ccccc4S3(=O)=O)cc2)cc1Cl
InChIInChI=1S/C27H21Cl2N3O5S2/c1-17-6-8-20(15-24(17)29)31-38(34,35)21-11-9-19(10-12-21)30-27(33)16-32-25-13-7-18(28)14-23(25)22-4-2-3-5-26(22)39(32,36)37/h2-15,31H,16H2,1H3,(H,30,33)
InChIKeyTVABXSWILFCDNX-UHFFFAOYSA-N
MW602.52 g/mol
LogP5.92
Rot. Bonds6

About 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 43882953) has the molecular formula C27H21Cl2N3O5S2 and a molecular weight of 602.52 g/mol. Its IUPAC name is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID43882953
Molecular FormulaC27H21Cl2N3O5S2
Molecular Weight602.52 g/mol
Exact Mass601.03
IUPAC Name2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3c4ccc(Cl)cc4-c4ccccc4S3(=O)=O)cc2)cc1Cl
InChIInChI=1S/C27H21Cl2N3O5S2/c1-17-6-8-20(15-24(17)29)31-38(34,35)21-11-9-19(10-12-21)30-27(33)16-32-25-13-7-18(28)14-23(25)22-4-2-3-5-26(22)39(32,36)37/h2-15,31H,16H2,1H3,(H,30,33)
InChIKeyTVABXSWILFCDNX-UHFFFAOYSA-N
XLogP5.92
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 43882946
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43882888
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882923
N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882981
N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882964
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43882858
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 126189748
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 28592038
methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
CID 28592053
N-(4-bromo-3-chlorophenyl)-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591895
N-(3,4-dimethylphenyl)-2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 17200846
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 41333032

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide (CID 43882953) is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3c4ccc(Cl)cc4-c4ccccc4S3(=O)=O)cc2)cc1Cl.
What is the InChIKey of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is TVABXSWILFCDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O5S2/c1-17-6-8-20(15-24(17)29)31-38(34,35)21-11-9-19(10-12-21)30-27(33)16-32-25-13-7-18(28)14-23(25)22-4-2-3-5-26(22)39(32,36)37/h2-15,31H,16H2,1H3,(H,30,33).
What are the key properties of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide?
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 602.52 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43882953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).