1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine

C13H19N3O4S — CID 103976011

IUPAC1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C13H19N3O4S/c1-9-3-4-12(16(17)18)7-13(9)21(19,20)15-6-5-11(8-15)10(2)14/h3-4,7,10-11H,5-6,8,14H2,1-2H3
InChIKeyZUOQHKBOYKDMGM-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.26
Rot. Bonds4

About 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine

1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine (PubChem CID 103976011) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
PubChem CID103976011
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C13H19N3O4S/c1-9-3-4-12(16(17)18)7-13(9)21(19,20)15-6-5-11(8-15)10(2)14/h3-4,7,10-11H,5-6,8,14H2,1-2H3
InChIKeyZUOQHKBOYKDMGM-UHFFFAOYSA-N
XLogP1.26
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.26
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-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119975033
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984257
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597096
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788
2-methyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 51294925

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine (CID 103976011) is 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(C)N)C1.
What is the InChIKey of 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
The InChIKey is ZUOQHKBOYKDMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-3-4-12(16(17)18)7-13(9)21(19,20)15-6-5-11(8-15)10(2)14/h3-4,7,10-11H,5-6,8,14H2,1-2H3.
What are the key properties of 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine has a molecular weight of 313.38 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 103976011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).