[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride

C13H20ClN3O5S — CID 119969231

IUPAC[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCCCC2CN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-21-13-8-11(5-6-12(13)16(17)18)22(19,20)15-7-3-2-4-10(15)9-14;/h5-6,8,10H,2-4,7,9,14H2,1H3;1H
InChIKeyMHOIVJCGYFLNBR-UHFFFAOYSA-N
MW365.84 g/mol
LogP1.53
Rot. Bonds5

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

[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride (PubChem CID 119969231) has the molecular formula C13H20ClN3O5S and a molecular weight of 365.84 g/mol. Its IUPAC name is [1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
PubChem CID119969231
Molecular FormulaC13H20ClN3O5S
Molecular Weight365.84 g/mol
Exact Mass365.08
IUPAC Name[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
SMILESCOc1cc(S(=O)(=O)N2CCCCC2CN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-21-13-8-11(5-6-12(13)16(17)18)22(19,20)15-7-3-2-4-10(15)9-14;/h5-6,8,10H,2-4,7,9,14H2,1H3;1H
InChIKeyMHOIVJCGYFLNBR-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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

[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969590
[1-(2,4,6-trimethoxyphenyl)sulfonylpiperidin-2-yl]methanamine
CID 120874755
[1-(4-methoxy-3-methylphenyl)sulfonylazepan-2-yl]methanol
CID 116636629
(2S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 7177581
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119969443
[(2R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 124684733
1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725790
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione;hydrochloride
CID 119969518
[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988761

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride (CID 119969231) is [1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride is COc1cc(S(=O)(=O)N2CCCCC2CN)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of [1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
The InChIKey is MHOIVJCGYFLNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S.ClH/c1-21-13-8-11(5-6-12(13)16(17)18)22(19,20)15-7-3-2-4-10(15)9-14;/h5-6,8,10H,2-4,7,9,14H2,1H3;1H.
What are the key properties of [1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride?
[1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride has a molecular weight of 365.84 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxy-4-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119969231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).