N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride

C13H20ClN3O4S — CID 120714788

IUPACN-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10-5-6-12(16(17)18)8-13(10)21(19,20)15-7-3-4-11(9-15)14-2;/h5-6,8,11,14H,3-4,7,9H2,1-2H3;1H
InChIKeyIPXAALWCOYYMDW-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.70
Rot. Bonds4

About N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride

N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride (PubChem CID 120714788) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
PubChem CID120714788
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC NameN-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10-5-6-12(16(17)18)8-13(10)21(19,20)15-7-3-4-11(9-15)14-2;/h5-6,8,11,14H,3-4,7,9H2,1-2H3;1H
InChIKeyIPXAALWCOYYMDW-UHFFFAOYSA-N
XLogP1.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.70
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-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
1-(2-chloro-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714937
1-(2-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714497
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
N-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 120715329
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
2-methyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 51294925

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The IUPAC name of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride (CID 120714788) is N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The canonical SMILES for N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride is CNC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)C1.Cl.
What is the InChIKey of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The InChIKey is IPXAALWCOYYMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-10-5-6-12(16(17)18)8-13(10)21(19,20)15-7-3-4-11(9-15)14-2;/h5-6,8,11,14H,3-4,7,9H2,1-2H3;1H.
What are the key properties of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 120714788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).