3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride

C13H20ClN3O4S — CID 120779851

IUPAC3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
SMILESCC1(C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1N.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-13(2)9-15(8-7-12(13)14)21(19,20)11-5-3-10(4-6-11)16(17)18;/h3-6,12H,7-9,14H2,1-2H3;1H
InChIKeyKYGZUUYZQTUULV-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.76
Rot. Bonds3

About 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride

3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride (PubChem CID 120779851) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
PubChem CID120779851
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
SMILESCC1(C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1N.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-13(2)9-15(8-7-12(13)14)21(19,20)11-5-3-10(4-6-11)16(17)18;/h3-6,12H,7-9,14H2,1-2H3;1H
InChIKeyKYGZUUYZQTUULV-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779051
1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779102
1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779052
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779558
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-amine
CID 114267693
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
3,3-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidin-4-amine
CID 120779463
1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779606
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779581
3,3-dimethyl-1-[4-(3-methylbutoxy)phenyl]sulfonylpiperidin-4-amine
CID 120779320

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride (CID 120779851) is 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride is CC1(C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1N.Cl.
What is the InChIKey of 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
The InChIKey is KYGZUUYZQTUULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-13(2)9-15(8-7-12(13)14)21(19,20)11-5-3-10(4-6-11)16(17)18;/h3-6,12H,7-9,14H2,1-2H3;1H.
What are the key properties of 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120779851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).