N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide

C13H18N2O4S — CID 82355180

IUPACN-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C(C)C)O2
InChIInChI=1S/C13H18N2O4S/c1-4-14-20(17,18)9-5-6-11-10(7-9)15-13(16)12(19-11)8(2)3/h5-8,12,14H,4H2,1-3H3,(H,15,16)
InChIKeyVXXMVDUWWJDIOI-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.34
Rot. Bonds4

About N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide

N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 82355180) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID82355180
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C(C)C)O2
InChIInChI=1S/C13H18N2O4S/c1-4-14-20(17,18)9-5-6-11-10(7-9)15-13(16)12(19-11)8(2)3/h5-8,12,14H,4H2,1-3H3,(H,15,16)
InChIKeyVXXMVDUWWJDIOI-UHFFFAOYSA-N
XLogP1.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179
3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355032
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
2-ethyl-N-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355158
6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82330827
(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497441
6-(2-aminoethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339533
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
(2R)-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 124853126
2-propan-2-yl-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355205
6-(2-aminoacetyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339517
2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one
CID 82233482

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide (CID 82355180) is N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide is CCNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C(C)C)O2.
What is the InChIKey of N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is VXXMVDUWWJDIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-14-20(17,18)9-5-6-11-10(7-9)15-13(16)12(19-11)8(2)3/h5-8,12,14H,4H2,1-3H3,(H,15,16).
What are the key properties of N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide?
N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 298.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 82355180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).