6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C17H17ClN2O6S2 — CID 55681546

IUPAC6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC(NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H17ClN2O6S2/c1-10(11-3-5-12(6-4-11)27(2,22)23)20-28(24,25)16-8-15-14(7-13(16)18)19-17(21)9-26-15/h3-8,10,20H,9H2,1-2H3,(H,19,21)
InChIKeyAUUUYDFIVMHMDC-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.11
Rot. Bonds5

About 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 55681546) has the molecular formula C17H17ClN2O6S2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID55681546
Molecular FormulaC17H17ClN2O6S2
Molecular Weight444.92 g/mol
Exact Mass444.02
IUPAC Name6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC(NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H17ClN2O6S2/c1-10(11-3-5-12(6-4-11)27(2,22)23)20-28(24,25)16-8-15-14(7-13(16)18)19-17(21)9-26-15/h3-8,10,20H,9H2,1-2H3,(H,19,21)
InChIKeyAUUUYDFIVMHMDC-UHFFFAOYSA-N
XLogP2.11
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]thiophene-2-sulfonamide
CID 34145619
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 42945844
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068413
6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681625
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
6-[(1R)-1-[[butyl(methyl)sulfamoyl]amino]ethyl]-3-oxo-4H-1,4-benzoxazine
CID 34144272

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 55681546) is 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is CC(NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is AUUUYDFIVMHMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S2/c1-10(11-3-5-12(6-4-11)27(2,22)23)20-28(24,25)16-8-15-14(7-13(16)18)19-17(21)9-26-15/h3-8,10,20H,9H2,1-2H3,(H,19,21).
What are the key properties of 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 444.92 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 55681546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).