N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C19H20N2O5S — CID 42945844

IUPACN-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C19H20N2O5S/c1-12(13-4-7-15(8-5-13)27(3,24)25)21(2)19(23)14-6-9-16-17(10-14)26-11-18(22)20-16/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyCOKHREGQODTMMV-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.25
Rot. Bonds4

About N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 42945844) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID42945844
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC NameN-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C19H20N2O5S/c1-12(13-4-7-15(8-5-13)27(3,24)25)21(2)19(23)14-6-9-16-17(10-14)26-11-18(22)20-16/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyCOKHREGQODTMMV-UHFFFAOYSA-N
XLogP2.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide with MolForge

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Related Compounds

N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55408260
N-(3-methylsulfonylphenyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 27335225
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690
4-(aminomethyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 119279454
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 79290683
N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 134043362
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39968289
6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681546
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55404888

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 42945844) is N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is COKHREGQODTMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-12(13-4-7-15(8-5-13)27(3,24)25)21(2)19(23)14-6-9-16-17(10-14)26-11-18(22)20-16/h4-10,12H,11H2,1-3H3,(H,20,22).
What are the key properties of N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 42945844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).