2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine

C14H20N2O4S — CID 177473183

IUPAC2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
SMILESCC(C)C1CCC(C)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4S/c1-10(2)12-9-8-11(3)15(12)21(19,20)14-7-5-4-6-13(14)16(17)18/h4-7,10-12H,8-9H2,1-3H3
InChIKeyCLJZSQRSBPXSFE-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.79
Rot. Bonds4

About 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine

2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine (PubChem CID 177473183) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
PubChem CID177473183
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
SMILESCC(C)C1CCC(C)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4S/c1-10(2)12-9-8-11(3)15(12)21(19,20)14-7-5-4-6-13(14)16(17)18/h4-7,10-12H,8-9H2,1-3H3
InChIKeyCLJZSQRSBPXSFE-UHFFFAOYSA-N
XLogP2.79
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine?
The IUPAC name of 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine (CID 177473183) is 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine.
What is the SMILES notation for 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine?
The canonical SMILES for 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine is CC(C)C1CCC(C)N1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine?
The InChIKey is CLJZSQRSBPXSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(2)12-9-8-11(3)15(12)21(19,20)14-7-5-4-6-13(14)16(17)18/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine?
2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine has a molecular weight of 312.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine is sourced from PubChem (CID 177473183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).