1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

C13H20ClN3O5S — CID 119977527

IUPAC1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)C1.Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-14-8-10-5-6-15(9-10)22(19,20)13-7-11(16(17)18)3-4-12(13)21-2;/h3-4,7,10,14H,5-6,8-9H2,1-2H3;1H
InChIKeyIHSCZFZYBKYNSS-UHFFFAOYSA-N
MW365.84 g/mol
LogP1.26
Rot. Bonds6

About 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119977527) has the molecular formula C13H20ClN3O5S and a molecular weight of 365.84 g/mol. Its IUPAC name is 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID119977527
Molecular FormulaC13H20ClN3O5S
Molecular Weight365.84 g/mol
Exact Mass365.08
IUPAC Name1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)C1.Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-14-8-10-5-6-15(9-10)22(19,20)13-7-11(16(17)18)3-4-12(13)21-2;/h3-4,7,10,14H,5-6,8-9H2,1-2H3;1H
InChIKeyIHSCZFZYBKYNSS-UHFFFAOYSA-N
XLogP1.26
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 51.26
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-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977607
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977978
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 47034019
N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 52539329
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576250
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990894

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (CID 119977527) is 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)C1.Cl.
What is the InChIKey of 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is IHSCZFZYBKYNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S.ClH/c1-14-8-10-5-6-15(9-10)22(19,20)13-7-11(16(17)18)3-4-12(13)21-2;/h3-4,7,10,14H,5-6,8-9H2,1-2H3;1H.
What are the key properties of 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 365.84 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119977527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).