4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine

C16H17N3O5S — CID 47021589

IUPAC4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S/c1-24-16-5-4-13(11-15(16)19(20)21)25(22,23)18-10-2-3-14(18)12-6-8-17-9-7-12/h4-9,11,14H,2-3,10H2,1H3
InChIKeyOXFKTUZQNIJSFE-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.52
Rot. Bonds5

About 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine

4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine (PubChem CID 47021589) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine
PubChem CID47021589
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S/c1-24-16-5-4-13(11-15(16)19(20)21)25(22,23)18-10-2-3-14(18)12-6-8-17-9-7-12/h4-9,11,14H,2-3,10H2,1H3
InChIKeyOXFKTUZQNIJSFE-UHFFFAOYSA-N
XLogP2.52
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
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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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
4-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 30747502
(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
CID 9190240
4-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]pyridine
CID 25361203
4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylaniline
CID 43577800
3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 24525744
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
4-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110871642
methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate
CID 42943935
2-chloro-4-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 94025265
4-[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 60727492
1-(3,4-dimethoxyphenyl)sulfonyl-N-(4-methoxy-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789861

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine?
The IUPAC name of 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine (CID 47021589) is 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine is COc1ccc(S(=O)(=O)N2CCCC2c2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine?
The InChIKey is OXFKTUZQNIJSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-24-16-5-4-13(11-15(16)19(20)21)25(22,23)18-10-2-3-14(18)12-6-8-17-9-7-12/h4-9,11,14H,2-3,10H2,1H3.
What are the key properties of 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine?
4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine has a molecular weight of 363.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 47021589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).