N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide

C17H16N2O6S — CID 139065129

IUPACN-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide
SMILESO=C1OC[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H16N2O6S/c20-17-13(10-12-6-2-1-3-7-12)14(11-25-17)18-26(23,24)16-9-5-4-8-15(16)19(21)22/h1-9,13-14,18H,10-11H2/t13-,14+/m0/s1
InChIKeyQDIWPYFLYJNAJW-UONOGXRCSA-N
MW376.39 g/mol
LogP1.66
Rot. Bonds6

About N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide

N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide (PubChem CID 139065129) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide
PubChem CID139065129
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC NameN-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide
SMILESO=C1OC[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H16N2O6S/c20-17-13(10-12-6-2-1-3-7-12)14(11-25-17)18-26(23,24)16-9-5-4-8-15(16)19(21)22/h1-9,13-14,18H,10-11H2/t13-,14+/m0/s1
InChIKeyQDIWPYFLYJNAJW-UONOGXRCSA-N
XLogP1.66
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide (CID 139065129) is N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide is O=C1OC[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide?
The InChIKey is QDIWPYFLYJNAJW-UONOGXRCSA-N. The full InChI is InChI=1S/C17H16N2O6S/c20-17-13(10-12-6-2-1-3-7-12)14(11-25-17)18-26(23,24)16-9-5-4-8-15(16)19(21)22/h1-9,13-14,18H,10-11H2/t13-,14+/m0/s1.
What are the key properties of N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide?
N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide has a molecular weight of 376.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 139065129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).