2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine

C19H22N2O5S — CID 55544400

IUPAC2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
SMILESCCOc1ccc(C2CCCN2S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-2-26-18-11-7-16(8-12-18)19-4-3-13-20(19)27(24,25)14-15-5-9-17(10-6-15)21(22)23/h5-12,19H,2-4,13-14H2,1H3
InChIKeyMRLDPLHLTAIEHP-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.66
Rot. Bonds7

About 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine

2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine (PubChem CID 55544400) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
PubChem CID55544400
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
SMILESCCOc1ccc(C2CCCN2S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-2-26-18-11-7-16(8-12-18)19-4-3-13-20(19)27(24,25)14-15-5-9-17(10-6-15)21(22)23/h5-12,19H,2-4,13-14H2,1H3
InChIKeyMRLDPLHLTAIEHP-UHFFFAOYSA-N
XLogP3.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.66
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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Related Compounds

2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
CID 55599013
4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 51077680
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 51257049
(2R)-1-[(4-fluorophenyl)methylsulfonyl]-2-(4-methoxyphenyl)pyrrolidine
CID 32676827
2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine
CID 75872721
1-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)pyrrolidine
CID 24511415
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 51331124
1-[(4-nitrophenyl)methylsulfonyl]azetidine
CID 166173328
2-[(4-ethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032520
5-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 42939523
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine (CID 55544400) is 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine is CCOc1ccc(C2CCCN2S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine?
The InChIKey is MRLDPLHLTAIEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-2-26-18-11-7-16(8-12-18)19-4-3-13-20(19)27(24,25)14-15-5-9-17(10-6-15)21(22)23/h5-12,19H,2-4,13-14H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine?
2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine has a molecular weight of 390.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine is sourced from PubChem (CID 55544400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).