1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride

C13H20ClN3O4S — CID 120706103

IUPAC1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(N)C2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-5-6-10(2)13(12(9)16(17)18)21(19,20)15-7-3-4-11(14)8-15;/h5-6,11H,3-4,7-8,14H2,1-2H3;1H
InChIKeyOIGMUTMAFGWDAI-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.75
Rot. Bonds3

About 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride

1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride (PubChem CID 120706103) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
PubChem CID120706103
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(N)C2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-5-6-10(2)13(12(9)16(17)18)21(19,20)15-7-3-4-11(14)8-15;/h5-6,11H,3-4,7-8,14H2,1-2H3;1H
InChIKeyOIGMUTMAFGWDAI-UHFFFAOYSA-N
XLogP1.75
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.75
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-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959880
1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959462
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712837
3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711838
1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride
CID 120712921
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-3-amine
CID 43605392
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine
CID 120711464
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The IUPAC name of 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride (CID 120706103) is 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The canonical SMILES for 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride is Cc1ccc(C)c(S(=O)(=O)N2CCCC(N)C2)c1[N+](=O)[O-].Cl.
What is the InChIKey of 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
The InChIKey is OIGMUTMAFGWDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-9-5-6-10(2)13(12(9)16(17)18)21(19,20)15-7-3-4-11(14)8-15;/h5-6,11H,3-4,7-8,14H2,1-2H3;1H.
What are the key properties of 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride?
1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 120706103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).