[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride

C11H15BrClN3O4S — CID 119988924

IUPAC[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN1S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O4S.ClH/c12-8-3-4-11(10(6-8)15(16)17)20(18,19)14-5-1-2-9(14)7-13;/h3-4,6,9H,1-2,5,7,13H2;1H
InChIKeyNQIKGJXLEVNYRZ-UHFFFAOYSA-N
MW400.68 g/mol
LogP1.89
Rot. Bonds4

About [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride

[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride (PubChem CID 119988924) has the molecular formula C11H15BrClN3O4S and a molecular weight of 400.68 g/mol. Its IUPAC name is [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
PubChem CID119988924
Molecular FormulaC11H15BrClN3O4S
Molecular Weight400.68 g/mol
Exact Mass398.97
IUPAC Name[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN1S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O4S.ClH/c12-8-3-4-11(10(6-8)15(16)17)20(18,19)14-5-1-2-9(14)7-13;/h3-4,6,9H,1-2,5,7,13H2;1H
InChIKeyNQIKGJXLEVNYRZ-UHFFFAOYSA-N
XLogP1.89
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.68
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

[(2R)-1-(5-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124702661
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
[1-(5-nitroquinolin-8-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120711615
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988893
[1-(4-hydrazinyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409810
[(2R)-1-(2-amino-4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212246
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
[1-(3-bromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988723
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
[(2S)-1-(2-bromo-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124701057

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride (CID 119988924) is [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride is Cl.NCC1CCCN1S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
The InChIKey is NQIKGJXLEVNYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S.ClH/c12-8-3-4-11(10(6-8)15(16)17)20(18,19)14-5-1-2-9(14)7-13;/h3-4,6,9H,1-2,5,7,13H2;1H.
What are the key properties of [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride has a molecular weight of 400.68 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119988924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).