4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine

C16H17N3O4S — CID 51077680

IUPAC4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2c2ccncc2)cc1
InChIInChI=1S/C16H17N3O4S/c20-19(21)15-5-3-13(4-6-15)12-24(22,23)18-11-1-2-16(18)14-7-9-17-10-8-14/h3-10,16H,1-2,11-12H2
InChIKeyGYEHIVVLOBYELG-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.66
Rot. Bonds5

About 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine

4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine (PubChem CID 51077680) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
PubChem CID51077680
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2c2ccncc2)cc1
InChIInChI=1S/C16H17N3O4S/c20-19(21)15-5-3-13(4-6-15)12-24(22,23)18-11-1-2-16(18)14-7-9-17-10-8-14/h3-10,16H,1-2,11-12H2
InChIKeyGYEHIVVLOBYELG-UHFFFAOYSA-N
XLogP2.66
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine?
The IUPAC name of 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine (CID 51077680) is 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine.
What is the SMILES notation for 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine?
The canonical SMILES for 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine is O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2c2ccncc2)cc1.
What is the InChIKey of 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine?
The InChIKey is GYEHIVVLOBYELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-19(21)15-5-3-13(4-6-15)12-24(22,23)18-11-1-2-16(18)14-7-9-17-10-8-14/h3-10,16H,1-2,11-12H2.
What are the key properties of 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine?
4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine has a molecular weight of 347.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine is sourced from PubChem (CID 51077680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).