[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C19H18ClN3O6S2 — CID 4225125

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C19H18ClN3O6S2/c1-23(2)31(27,28)12-4-5-13(20)14(8-12)21-17(24)9-29-19(26)11-3-6-16-15(7-11)22-18(25)10-30-16/h3-8H,9-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLILDIUKYSMJPMV-UHFFFAOYSA-N
MW483.96 g/mol
LogP2.43
Rot. Bonds6

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 4225125) has the molecular formula C19H18ClN3O6S2 and a molecular weight of 483.96 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID4225125
Molecular FormulaC19H18ClN3O6S2
Molecular Weight483.96 g/mol
Exact Mass483.03
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C19H18ClN3O6S2/c1-23(2)31(27,28)12-4-5-13(20)14(8-12)21-17(24)9-29-19(26)11-3-6-16-15(7-11)22-18(25)10-30-16/h3-8H,9-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLILDIUKYSMJPMV-UHFFFAOYSA-N
XLogP2.43
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[2-[2-Chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3934416
[2-[5-(Azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate
CID 4828867
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate
CID 4836451
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-ethylsulfinylbenzoate
CID 4848833
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2531561
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4002981
[2-(2-Chloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557114
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2997805
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 3970858
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4445692
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4840997
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 24686144

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 4225125) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is LILDIUKYSMJPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6S2/c1-23(2)31(27,28)12-4-5-13(20)14(8-12)21-17(24)9-29-19(26)11-3-6-16-15(7-11)22-18(25)10-30-16/h3-8H,9-10H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 483.96 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 4225125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).