[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine

C12H17N3O4S — CID 115312408

IUPAC[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1CN
InChIInChI=1S/C12H17N3O4S/c1-9-4-5-10(15(16)17)7-12(9)20(18,19)14-6-2-3-11(14)8-13/h4-5,7,11H,2-3,6,8,13H2,1H3
InChIKeyMJQMZRQLUFBPCB-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.02
Rot. Bonds4

About [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine

[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine (PubChem CID 115312408) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
PubChem CID115312408
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1CN
InChIInChI=1S/C12H17N3O4S/c1-9-4-5-10(15(16)17)7-12(9)20(18,19)14-6-2-3-11(14)8-13/h4-5,7,11H,2-3,6,8,13H2,1H3
InChIKeyMJQMZRQLUFBPCB-UHFFFAOYSA-N
XLogP1.02
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.02
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-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 55556292
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
CID 62153620
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988924
ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120711644
[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786144
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564352
[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988761
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine?
The IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine (CID 115312408) is [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1CN.
What is the InChIKey of [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine?
The InChIKey is MJQMZRQLUFBPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-4-5-10(15(16)17)7-12(9)20(18,19)14-6-2-3-11(14)8-13/h4-5,7,11H,2-3,6,8,13H2,1H3.
What are the key properties of [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine?
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine has a molecular weight of 299.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 115312408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).