3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide

C14H15N3O5S — CID 86790963

IUPAC3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(N2CCCC2c2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O5S/c15-23(20,21)13-7-1-4-11(14(13)17(18)19)16-8-2-5-10(16)12-6-3-9-22-12/h1,3-4,6-7,9-10H,2,5,8H2,(H2,15,20,21)
InChIKeyOPQOURSTRIEHQC-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.18
Rot. Bonds4

About 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide

3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide (PubChem CID 86790963) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide
PubChem CID86790963
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(N2CCCC2c2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O5S/c15-23(20,21)13-7-1-4-11(14(13)17(18)19)16-8-2-5-10(16)12-6-3-9-22-12/h1,3-4,6-7,9-10H,2,5,8H2,(H2,15,20,21)
InChIKeyOPQOURSTRIEHQC-UHFFFAOYSA-N
XLogP2.18
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.18
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 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide (CID 86790963) is 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide is NS(=O)(=O)c1cccc(N2CCCC2c2ccco2)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide?
The InChIKey is OPQOURSTRIEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c15-23(20,21)13-7-1-4-11(14(13)17(18)19)16-8-2-5-10(16)12-6-3-9-22-12/h1,3-4,6-7,9-10H,2,5,8H2,(H2,15,20,21).
What are the key properties of 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide?
3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide has a molecular weight of 337.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 86790963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).