(2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine

C17H25BrN2O4S — CID 135058784

IUPAC(2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESCCCCC[C@H](Br)[C@@]1(C)CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25BrN2O4S/c1-3-4-5-7-16(18)17(2)12-6-13-19(17)25(23,24)15-10-8-14(9-11-15)20(21)22/h8-11,16H,3-7,12-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyMZITZPFICSXUSU-DLBZAZTESA-N
MW433.37 g/mol
LogP4.48
Rot. Bonds8

About (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine

(2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine (PubChem CID 135058784) has the molecular formula C17H25BrN2O4S and a molecular weight of 433.37 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine
PubChem CID135058784
Molecular FormulaC17H25BrN2O4S
Molecular Weight433.37 g/mol
Exact Mass432.07
IUPAC Name(2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESCCCCC[C@H](Br)[C@@]1(C)CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25BrN2O4S/c1-3-4-5-7-16(18)17(2)12-6-13-19(17)25(23,24)15-10-8-14(9-11-15)20(21)22/h8-11,16H,3-7,12-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyMZITZPFICSXUSU-DLBZAZTESA-N
XLogP4.48
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine?
The IUPAC name of (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine (CID 135058784) is (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine?
The canonical SMILES for (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine is CCCCC[C@H](Br)[C@@]1(C)CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine?
The InChIKey is MZITZPFICSXUSU-DLBZAZTESA-N. The full InChI is InChI=1S/C17H25BrN2O4S/c1-3-4-5-7-16(18)17(2)12-6-13-19(17)25(23,24)15-10-8-14(9-11-15)20(21)22/h8-11,16H,3-7,12-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine?
(2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine has a molecular weight of 433.37 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 135058784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).