1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine

C11H14N2O4S — CID 75486201

IUPAC1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCCC1
InChIInChI=1S/C11H14N2O4S/c1-18(16,17)11-5-4-9(13(14)15)8-10(11)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyUDZHJBLGRXJPOC-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.60
Rot. Bonds3

About 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine

1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine (PubChem CID 75486201) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
PubChem CID75486201
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCCC1
InChIInChI=1S/C11H14N2O4S/c1-18(16,17)11-5-4-9(13(14)15)8-10(11)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyUDZHJBLGRXJPOC-UHFFFAOYSA-N
XLogP1.60
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.60
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'}

Analyze 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine
CID 166174863
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
CID 166174872
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174871
[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174869
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride
CID 166174854
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(5-tert-butyl-2-methylsulfonylphenyl)piperidine
CID 166005479
1-(2-isocyano-5-nitrophenyl)pyrrolidine
CID 176760678
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine (CID 75486201) is 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine is CS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCCC1.
What is the InChIKey of 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine?
The InChIKey is UDZHJBLGRXJPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-18(16,17)11-5-4-9(13(14)15)8-10(11)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine?
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine has a molecular weight of 270.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine is sourced from PubChem (CID 75486201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).