4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide

C19H18ClN3O3S — CID 50777167

IUPAC4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1Cl)C(=O)CS2
InChIInChI=1S/C19H18ClN3O3S/c1-22(2)19(26)12-7-8-16-15(9-12)23(18(25)11-27-16)10-17(24)21-14-6-4-3-5-13(14)20/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyNNUXGYSISBWJPW-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.12
Rot. Bonds4

About 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide

4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 50777167) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID50777167
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1Cl)C(=O)CS2
InChIInChI=1S/C19H18ClN3O3S/c1-22(2)19(26)12-7-8-16-15(9-12)23(18(25)11-27-16)10-17(24)21-14-6-4-3-5-13(14)20/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyNNUXGYSISBWJPW-UHFFFAOYSA-N
XLogP3.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-[2-(2-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777132
4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776945
4-[2-(benzylamino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777166
4-[2-(3-methoxyanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777148
N,N-diethyl-3-oxo-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50777221
N-(2,3-dimethylphenyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777360
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777384
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylphenyl)acetamide
CID 51195953
N,N-diethyl-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50776976
N-(3,5-dimethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777225
4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777285
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777153

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 50777167) is 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1Cl)C(=O)CS2.
What is the InChIKey of 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is NNUXGYSISBWJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-22(2)19(26)12-7-8-16-15(9-12)23(18(25)11-27-16)10-17(24)21-14-6-4-3-5-13(14)20/h3-9H,10-11H2,1-2H3,(H,21,24).
What are the key properties of 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroanilino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 50777167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).