N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide

C17H17N3O6S — CID 110404908

IUPACN-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCN1C(=O)C(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)Oc2ccccc21
InChIInChI=1S/C17H17N3O6S/c1-19-14-7-2-3-8-15(14)26-16(17(19)21)9-10-18-27(24,25)13-6-4-5-12(11-13)20(22)23/h2-8,11,16,18H,9-10H2,1H3
InChIKeyPXQUVZVLVJKEJQ-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.69
Rot. Bonds6

About N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide

N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 110404908) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID110404908
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC NameN-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCN1C(=O)C(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)Oc2ccccc21
InChIInChI=1S/C17H17N3O6S/c1-19-14-7-2-3-8-15(14)26-16(17(19)21)9-10-18-27(24,25)13-6-4-5-12(11-13)20(22)23/h2-8,11,16,18H,9-10H2,1H3
InChIKeyPXQUVZVLVJKEJQ-UHFFFAOYSA-N
XLogP1.69
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110404901
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide
CID 19065252
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
CID 14423997
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
CID 110345320
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide
CID 110730468
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110320363

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide (CID 110404908) is N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide is CN1C(=O)C(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)Oc2ccccc21.
What is the InChIKey of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is PXQUVZVLVJKEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-19-14-7-2-3-8-15(14)26-16(17(19)21)9-10-18-27(24,25)13-6-4-5-12(11-13)20(22)23/h2-8,11,16,18H,9-10H2,1H3.
What are the key properties of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide?
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 391.41 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110404908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).