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

C19H20ClN3O5S — CID 126459013

IUPAC2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1
InChIInChI=1S/C19H20ClN3O5S/c1-12(13-6-4-3-5-7-13)21-18(24)10-23(2)29(26,27)17-9-16-15(8-14(17)20)22-19(25)11-28-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLSDABONPMUVRJF-UHFFFAOYSA-N
MW437.91 g/mol
LogP2.17
Rot. Bonds6

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

2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide (PubChem CID 126459013) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
PubChem CID126459013
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1
InChIInChI=1S/C19H20ClN3O5S/c1-12(13-6-4-3-5-7-13)21-18(24)10-23(2)29(26,27)17-9-16-15(8-14(17)20)22-19(25)11-28-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLSDABONPMUVRJF-UHFFFAOYSA-N
XLogP2.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide with MolForge

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Related Compounds

2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
CID 20969837
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 92726823
6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 20969830
N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46403132
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
N-(4-chloro-2-methylphenyl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808546
6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681546
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068413
2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
CID 17175027
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide
CID 33017501

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide (CID 126459013) is 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide is CC(NC(=O)CN(C)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1.
What is the InChIKey of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide?
The InChIKey is LSDABONPMUVRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-12(13-6-4-3-5-7-13)21-18(24)10-23(2)29(26,27)17-9-16-15(8-14(17)20)22-19(25)11-28-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide?
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide has a molecular weight of 437.91 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1-phenylethyl)acetamide is sourced from PubChem (CID 126459013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).