3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide

C14H19N3O6S — CID 67126683

IUPAC3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OC[C@H]2CCN(C3COC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6S/c15-24(20,21)12-1-2-14(13(5-12)17(18)19)23-7-10-3-4-16(6-10)11-8-22-9-11/h1-2,5,10-11H,3-4,6-9H2,(H2,15,20,21)/t10-/m0/s1
InChIKeyKSWQAYLKZCPJEY-JTQLQIEISA-N
MW357.39 g/mol
LogP0.34
Rot. Bonds6

About 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide

3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide (PubChem CID 67126683) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide
PubChem CID67126683
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OC[C@H]2CCN(C3COC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6S/c15-24(20,21)12-1-2-14(13(5-12)17(18)19)23-7-10-3-4-16(6-10)11-8-22-9-11/h1-2,5,10-11H,3-4,6-9H2,(H2,15,20,21)/t10-/m0/s1
InChIKeyKSWQAYLKZCPJEY-JTQLQIEISA-N
XLogP0.34
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide (CID 67126683) is 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OC[C@H]2CCN(C3COC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide?
The InChIKey is KSWQAYLKZCPJEY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O6S/c15-24(20,21)12-1-2-14(13(5-12)17(18)19)23-7-10-3-4-16(6-10)11-8-22-9-11/h1-2,5,10-11H,3-4,6-9H2,(H2,15,20,21)/t10-/m0/s1.
What are the key properties of 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide?
3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide has a molecular weight of 357.39 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide is sourced from PubChem (CID 67126683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).