[3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C13H20ClN3O4S — CID 120778285

IUPAC[3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10-11(16(17)18)4-3-5-12(10)21(19,20)15-7-6-13(2,8-14)9-15;/h3-5H,6-9,14H2,1-2H3;1H
InChIKeyQYAMZKIKAXOJCI-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.68
Rot. Bonds4

About [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120778285) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120778285
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name[3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10-11(16(17)18)4-3-5-12(10)21(19,20)15-7-6-13(2,8-14)9-15;/h3-5H,6-9,14H2,1-2H3;1H
InChIKeyQYAMZKIKAXOJCI-UHFFFAOYSA-N
XLogP1.68
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.68
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

[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777820
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777777
[1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777929
[1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777357
(3-methyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 120777285
[1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777179
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine
CID 120777370
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120778285) is [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is QYAMZKIKAXOJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-10-11(16(17)18)4-3-5-12(10)21(19,20)15-7-6-13(2,8-14)9-15;/h3-5H,6-9,14H2,1-2H3;1H.
What are the key properties of [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120778285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).