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

C11H16ClN3O4S — CID 86814097

IUPAC[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4S.ClH/c12-8-10-2-1-7-13(10)19(17,18)11-5-3-9(4-6-11)14(15)16;/h3-6,10H,1-2,7-8,12H2;1H
InChIKeyKVZFOSLQNYCBGS-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.13
Rot. Bonds4

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

[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride (PubChem CID 86814097) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is [1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
PubChem CID86814097
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4S.ClH/c12-8-10-2-1-7-13(10)19(17,18)11-5-3-9(4-6-11)14(15)16;/h3-6,10H,1-2,7-8,12H2;1H
InChIKeyKVZFOSLQNYCBGS-UHFFFAOYSA-N
XLogP1.13
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.13
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

[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988752
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988891
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284421
[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312453
[1-(4-morpholin-4-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988531
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988924
[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969231
[(2R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 124684733
[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988761

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride (CID 86814097) is [1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride is Cl.NCC1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
The InChIKey is KVZFOSLQNYCBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S.ClH/c12-8-10-2-1-7-13(10)19(17,18)11-5-3-9(4-6-11)14(15)16;/h3-6,10H,1-2,7-8,12H2;1H.
What are the key properties of [1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride?
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 86814097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).