4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide

C19H20ClFN2O3S2 — CID 20964929

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2
InChIInChI=1S/C19H20ClFN2O3S2/c1-3-22(4-2)28(25,26)15-7-8-18-17(10-15)23(19(24)12-27-18)11-13-5-6-14(21)9-16(13)20/h5-10H,3-4,11-12H2,1-2H3
InChIKeyQJXNRIRCITXUJY-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.15
Rot. Bonds6

About 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide

4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide (PubChem CID 20964929) has the molecular formula C19H20ClFN2O3S2 and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide
PubChem CID20964929
Molecular FormulaC19H20ClFN2O3S2
Molecular Weight442.97 g/mol
Exact Mass442.06
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2
InChIInChI=1S/C19H20ClFN2O3S2/c1-3-22(4-2)28(25,26)15-7-8-18-17(10-15)23(19(24)12-27-18)11-13-5-6-14(21)9-16(13)20/h5-10H,3-4,11-12H2,1-2H3
InChIKeyQJXNRIRCITXUJY-UHFFFAOYSA-N
XLogP4.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide with MolForge

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Related Compounds

2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N,N-bis(2-methylpropyl)acetamide
CID 122175922
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-ethylphenyl)acetamide
CID 20877242
4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 22421967
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20964939
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide
CID 122175920
2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide
CID 46372472
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20877262
1-[(2-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 24527575
3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
CID 107091147
6-morpholin-4-ylsulfonyl-4-(pyridin-4-ylmethyl)-1,4-benzothiazin-3-one
CID 46349061
2-chloro-N,N-diethyl-5-fluorobenzenesulfonamide
CID 115610807
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
CID 20964909

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide (CID 20964929) is 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide?
The InChIKey is QJXNRIRCITXUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3S2/c1-3-22(4-2)28(25,26)15-7-8-18-17(10-15)23(19(24)12-27-18)11-13-5-6-14(21)9-16(13)20/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide?
4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide has a molecular weight of 442.97 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 20964929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).