[1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride

C13H20ClN3O5S — CID 120582087

IUPAC[1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC(CN)CC1C.Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-9-5-10(7-14)8-15(9)22(19,20)13-4-3-11(16(17)18)6-12(13)21-2;/h3-4,6,9-10H,5,7-8,14H2,1-2H3;1H
InChIKeyXRWNZBVFMNLUMD-UHFFFAOYSA-N
MW365.84 g/mol
LogP1.38
Rot. Bonds5

About [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120582087) has the molecular formula C13H20ClN3O5S and a molecular weight of 365.84 g/mol. Its IUPAC name is [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120582087
Molecular FormulaC13H20ClN3O5S
Molecular Weight365.84 g/mol
Exact Mass365.08
IUPAC Name[1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC(CN)CC1C.Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-9-5-10(7-14)8-15(9)22(19,20)13-4-3-11(16(17)18)6-12(13)21-2;/h3-4,6,9-10H,5,7-8,14H2,1-2H3;1H
InChIKeyXRWNZBVFMNLUMD-UHFFFAOYSA-N
XLogP1.38
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 51.38
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

(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990894
[4-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-3-methoxyphenyl]methanamine
CID 102704769
(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine
CID 98727455
N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43597874
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
[5-methyl-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582154
[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258
[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
CID 115486193
(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
CID 107225013

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120582087) is [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC(CN)CC1C.Cl.
What is the InChIKey of [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is XRWNZBVFMNLUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S.ClH/c1-9-5-10(7-14)8-15(9)22(19,20)13-4-3-11(16(17)18)6-12(13)21-2;/h3-4,6,9-10H,5,7-8,14H2,1-2H3;1H.
What are the key properties of [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 365.84 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120582087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).