2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C16H20ClN3O6S — CID 93060674

IUPAC2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCN(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C16H20ClN3O6S/c1-20(8-15(21)18-7-10-3-2-4-25-10)27(23,24)14-6-13-12(5-11(14)17)19-16(22)9-26-13/h5-6,10H,2-4,7-9H2,1H3,(H,18,21)(H,19,22)/t10-/m1/s1
InChIKeySTGLWOZKVZHISK-SNVBAGLBSA-N
MW417.87 g/mol
LogP0.59
Rot. Bonds6

About 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 93060674) has the molecular formula C16H20ClN3O6S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID93060674
Molecular FormulaC16H20ClN3O6S
Molecular Weight417.87 g/mol
Exact Mass417.08
IUPAC Name2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCN(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C16H20ClN3O6S/c1-20(8-15(21)18-7-10-3-2-4-25-10)27(23,24)14-6-13-12(5-11(14)17)19-16(22)9-26-13/h5-6,10H,2-4,7-9H2,1H3,(H,18,21)(H,19,22)/t10-/m1/s1
InChIKeySTGLWOZKVZHISK-SNVBAGLBSA-N
XLogP0.59
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 92683774
6-methyl-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 6624144
2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 133255030
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 93060692
N-(4-chloro-2-methylphenyl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808546
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 110335607
4-chloro-3-(dimethylsulfamoyl)-N-(oxolan-2-ylmethyl)benzamide
CID 46798182
2-[methyl(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 20910024
2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetic acid
CID 120666197
2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113155010
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2235690

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 93060674) is 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CN(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is STGLWOZKVZHISK-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20ClN3O6S/c1-20(8-15(21)18-7-10-3-2-4-25-10)27(23,24)14-6-13-12(5-11(14)17)19-16(22)9-26-13/h5-6,10H,2-4,7-9H2,1H3,(H,18,21)(H,19,22)/t10-/m1/s1.
What are the key properties of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 417.87 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 93060674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).