4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide

C16H15N3O7S — CID 97067745

IUPAC4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide
SMILESCc1cc(O)c([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
InChIInChI=1S/C16H15N3O7S/c1-8-5-13(20)12(19(22)23)7-15(8)27(24,25)18-10-3-4-14-11(6-10)17-16(21)9(2)26-14/h3-7,9,18,20H,1-2H3,(H,17,21)/t9-/m0/s1
InChIKeyQDVIITQZSDCMQD-VIFPVBQESA-N
MW393.38 g/mol
LogP2.13
Rot. Bonds4

About 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide

4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide (PubChem CID 97067745) has the molecular formula C16H15N3O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide
PubChem CID97067745
Molecular FormulaC16H15N3O7S
Molecular Weight393.38 g/mol
Exact Mass393.06
IUPAC Name4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide
SMILESCc1cc(O)c([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
InChIInChI=1S/C16H15N3O7S/c1-8-5-13(20)12(19(22)23)7-15(8)27(24,25)18-10-3-4-14-11(6-10)17-16(21)9(2)26-14/h3-7,9,18,20H,1-2H3,(H,17,21)/t9-/m0/s1
InChIKeyQDVIITQZSDCMQD-VIFPVBQESA-N
XLogP2.13
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844857
2-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 110778186
5-bromo-2-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 84851488
5-bromo-2-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844847
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 42954780
4-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 43036901
3,4-difluoro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844849
ethyl 4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]benzoate
CID 8844724
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-propylbenzenesulfonamide
CID 8844714
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8844810
3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 18092923

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide (CID 97067745) is 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide is Cc1cc(O)c([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2.
What is the InChIKey of 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide?
The InChIKey is QDVIITQZSDCMQD-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15N3O7S/c1-8-5-13(20)12(19(22)23)7-15(8)27(24,25)18-10-3-4-14-11(6-10)17-16(21)9(2)26-14/h3-7,9,18,20H,1-2H3,(H,17,21)/t9-/m0/s1.
What are the key properties of 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide?
4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide has a molecular weight of 393.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 97067745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).