(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide

C14H18N4O6S — CID 146472441

About (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide

(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide (PubChem CID 146472441) has the molecular formula C14H18N4O6S and a molecular weight of 370.39 g/mol. Its IUPAC name is (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

• Compound Name: (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
• PubChem CID: 146472441
• Molecular Formula: C14H18N4O6S
• Molecular Weight: 370.39 g/mol
• Exact Mass: 370.09
• IUPAC Name: (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
• SMILES: NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@H](CN1C[C@@H]3C[C@H]1CO3)CO2
• InChI: InChI=1S/C14H18N4O6S/c15-25(21,22)11-2-12(18(19)20)14-13(3-11)24-6-8(16-14)4-17-5-10-1-9(17)7-23-10/h2-3,8-10,16H,1,4-7H2,(H2,15,21,22)/t8-,9+,10+/m1/s1
• InChIKey: QVPQZKBEFQVRIJ-UTLUCORTSA-N
• XLogP: -0.11
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.39
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide?

The IUPAC name of (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide (CID 146472441) is (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide.

What is the SMILES notation for (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide?

The canonical SMILES for (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide is NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)N[C@H](CN1C[C@@H]3C[C@H]1CO3)CO2.

What is the InChIKey of (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide?

The InChIKey is QVPQZKBEFQVRIJ-UTLUCORTSA-N. The full InChI is InChI=1S/C14H18N4O6S/c15-25(21,22)11-2-12(18(19)20)14-13(3-11)24-6-8(16-14)4-17-5-10-1-9(17)7-23-10/h2-3,8-10,16H,1,4-7H2,(H2,15,21,22)/t8-,9+,10+/m1/s1.

What are the key properties of (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide?

(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 370.39 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 146472441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).