[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C13H20ClN3O4S — CID 119972276

IUPAC[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-2-11-3-4-12(16(17)18)7-13(11)21(19,20)15-6-5-10(8-14)9-15;/h3-4,7,10H,2,5-6,8-9,14H2,1H3;1H
InChIKeyJDFZEZQRPDDXHJ-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.55
Rot. Bonds5

About [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 119972276) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID119972276
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-2-11-3-4-12(16(17)18)7-13(11)21(19,20)15-6-5-10(8-14)9-15;/h3-4,7,10H,2,5-6,8-9,14H2,1H3;1H
InChIKeyJDFZEZQRPDDXHJ-UHFFFAOYSA-N
XLogP1.55
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.55
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-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 119959916
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60595981
[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 115966948
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977527
1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
CID 166174872
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174869
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174871

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 119972276) is [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CN)C1.Cl.
What is the InChIKey of [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is JDFZEZQRPDDXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-2-11-3-4-12(16(17)18)7-13(11)21(19,20)15-6-5-10(8-14)9-15;/h3-4,7,10H,2,5-6,8-9,14H2,1H3;1H.
What are the key properties of [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 119972276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).