2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate

C16H12ClN2O4S2- — CID 162521393

IUPAC2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate
SMILESCN1C(=O)CSc2ccc(C(=O)Nc3ccc(S(=O)[O-])c(Cl)c3)cc21
InChIInChI=1S/C16H13ClN2O4S2/c1-19-12-6-9(2-4-13(12)24-8-15(19)20)16(21)18-10-3-5-14(25(22)23)11(17)7-10/h2-7H,8H2,1H3,(H,18,21)(H,22,23)/p-1
InChIKeyHYKRLTFOAQILHH-UHFFFAOYSA-M
MW395.87 g/mol
LogP2.90
Rot. Bonds3

About 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate

2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate (PubChem CID 162521393) has the molecular formula C16H12ClN2O4S2- and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate.

Molecular Properties

Compound Name2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate
PubChem CID162521393
Molecular FormulaC16H12ClN2O4S2-
Molecular Weight395.87 g/mol
Exact Mass394.99
IUPAC Name2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate
SMILESCN1C(=O)CSc2ccc(C(=O)Nc3ccc(S(=O)[O-])c(Cl)c3)cc21
InChIInChI=1S/C16H13ClN2O4S2/c1-19-12-6-9(2-4-13(12)24-8-15(19)20)16(21)18-10-3-5-14(25(22)23)11(17)7-10/h2-7H,8H2,1H3,(H,18,21)(H,22,23)/p-1
InChIKeyHYKRLTFOAQILHH-UHFFFAOYSA-M
XLogP2.90
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 162521309
4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 4116383
N-(3-chloro-4-methylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763897
4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
CID 129162121
N-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)-2,3-dihydroindole-1-carboxamide
CID 3235768
N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 162521074
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 152780094
N-(3-chloro-4-methylphenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054055
N-(3-chloro-4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777393
4-tert-butyl-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 18571261
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate?
The IUPAC name of 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate (CID 162521393) is 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate.
What is the SMILES notation for 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate?
The canonical SMILES for 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate is CN1C(=O)CSc2ccc(C(=O)Nc3ccc(S(=O)[O-])c(Cl)c3)cc21.
What is the InChIKey of 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate?
The InChIKey is HYKRLTFOAQILHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13ClN2O4S2/c1-19-12-6-9(2-4-13(12)24-8-15(19)20)16(21)18-10-3-5-14(25(22)23)11(17)7-10/h2-7H,8H2,1H3,(H,18,21)(H,22,23)/p-1.
What are the key properties of 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate?
2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate has a molecular weight of 395.87 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate is sourced from PubChem (CID 162521393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).