1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride

C11H16ClN3O5S — CID 119971570

IUPAC1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(N)C1.Cl
InChIInChI=1S/C11H15N3O5S.ClH/c1-19-10-3-2-9(14(15)16)6-11(10)20(17,18)13-5-4-8(12)7-13;/h2-3,6,8H,4-5,7,12H2,1H3;1H
InChIKeyLXAWWKZOJSRUBJ-UHFFFAOYSA-N
MW337.79 g/mol
LogP0.75
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride

1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride (PubChem CID 119971570) has the molecular formula C11H16ClN3O5S and a molecular weight of 337.79 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
PubChem CID119971570
Molecular FormulaC11H16ClN3O5S
Molecular Weight337.79 g/mol
Exact Mass337.05
IUPAC Name1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(N)C1.Cl
InChIInChI=1S/C11H15N3O5S.ClH/c1-19-10-3-2-9(14(15)16)6-11(10)20(17,18)13-5-4-8(12)7-13;/h2-3,6,8H,4-5,7,12H2,1H3;1H
InChIKeyLXAWWKZOJSRUBJ-UHFFFAOYSA-N
XLogP0.75
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977527
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576250
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647
1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120998796
(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962752
(3R)-1-(4,5-dimethoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962598
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
(3R)-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 120706863
1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 119959916

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride (CID 119971570) is 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(N)C1.Cl.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
The InChIKey is LXAWWKZOJSRUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S.ClH/c1-19-10-3-2-9(14(15)16)6-11(10)20(17,18)13-5-4-8(12)7-13;/h2-3,6,8H,4-5,7,12H2,1H3;1H.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride has a molecular weight of 337.79 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119971570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).