N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide

C17H16N2O5S — CID 110676994

IUPACN-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C17H16N2O5S/c1-3-19(12-6-4-5-11(2)9-12)25(22,23)13-7-8-15-14(10-13)16(20)24-17(21)18-15/h4-10H,3H2,1-2H3,(H,18,21)
InChIKeyHDKDAGYCCJTTLR-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.00
Rot. Bonds4

About N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide

N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide (PubChem CID 110676994) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide
PubChem CID110676994
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC NameN-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C17H16N2O5S/c1-3-19(12-6-4-5-11(2)9-12)25(22,23)13-7-8-15-14(10-13)16(20)24-17(21)18-15/h4-10H,3H2,1-2H3,(H,18,21)
InChIKeyHDKDAGYCCJTTLR-UHFFFAOYSA-N
XLogP2.00
TPSA100.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-ethyl-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide
CID 110676949
N-ethyl-N-(3-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3835730
4-acetyl-N-ethyl-N-(3-methylphenyl)benzenesulfonamide
CID 5180970
N-ethyl-4-(2-methylbutan-2-yl)-N-(3-methylphenyl)benzenesulfonamide
CID 3672777
N-ethyl-1-methyl-N-(3-methylphenyl)-2-oxo-3,4-dihydroquinoline-6-sulfonamide
CID 110383266
N-ethyl-2-(methylamino)-N-(3-methylphenyl)pyridine-4-sulfonamide
CID 62146204
6-(dimethylamino)-1H-3,1-benzoxazine-2,4-dione
CID 12715795
4-[ethyl-(3-methylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 109058243
3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54004952
N-ethyl-N-(3-methylphenyl)-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 110766453
6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione
CID 63109421
N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182791

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide?
The IUPAC name of N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide (CID 110676994) is N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide?
The canonical SMILES for N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide is CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[nH]c(=O)oc(=O)c2c1.
What is the InChIKey of N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide?
The InChIKey is HDKDAGYCCJTTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-3-19(12-6-4-5-11(2)9-12)25(22,23)13-7-8-15-14(10-13)16(20)24-17(21)18-15/h4-10H,3H2,1-2H3,(H,18,21).
What are the key properties of N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide?
N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide has a molecular weight of 360.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methylphenyl)-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide is sourced from PubChem (CID 110676994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).