N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide

C13H18N2O4S — CID 110758990

IUPACN,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H18N2O4S/c1-4-15(5-2)20(17,18)10-6-7-12-11(8-10)14(3)13(16)9-19-12/h6-8H,4-5,9H2,1-3H3
InChIKeyCWJUWOAVOAKMII-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.07
Rot. Bonds4

About N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide

N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 110758990) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID110758990
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H18N2O4S/c1-4-15(5-2)20(17,18)10-6-7-12-11(8-10)14(3)13(16)9-19-12/h6-8H,4-5,9H2,1-3H3
InChIKeyCWJUWOAVOAKMII-UHFFFAOYSA-N
XLogP1.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759162
N,N-diethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-sulfonamide
CID 20861516
4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide
CID 95969900
N,N-diethyl-3-oxo-4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazine-6-sulfonamide
CID 20861521
N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 122175525
6-(1,3-benzodioxol-5-ylmethylsulfonyl)-4-methyl-1,4-benzoxazin-3-one
CID 158142505
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861524
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]ethanesulfonamide
CID 110783601
N-(3-methoxypropyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110758981
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 46255551
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861523

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 110758990) is N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is CWJUWOAVOAKMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-15(5-2)20(17,18)10-6-7-12-11(8-10)14(3)13(16)9-19-12/h6-8H,4-5,9H2,1-3H3.
What are the key properties of N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide?
N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 298.36 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 110758990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).