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

C11H16ClN3O4S — CID 120998710

IUPAC1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
SMILESCl.NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C11H15N3O4S.ClH/c12-9-4-6-13(7-5-9)19(17,18)11-3-1-2-10(8-11)14(15)16;/h1-3,8-9H,4-7,12H2;1H
InChIKeyKAYZXVMLLVHMIW-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.13
Rot. Bonds3

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

1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride (PubChem CID 120998710) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
PubChem CID120998710
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
SMILESCl.NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C11H15N3O4S.ClH/c12-9-4-6-13(7-5-9)19(17,18)11-3-1-2-10(8-11)14(15)16;/h1-3,8-9H,4-7,12H2;1H
InChIKeyKAYZXVMLLVHMIW-UHFFFAOYSA-N
XLogP1.13
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.13
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

4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235725
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
1-(3-chlorophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959058
3-(4-aminopiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43556327
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride (CID 120998710) is 1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride is Cl.NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
The InChIKey is KAYZXVMLLVHMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S.ClH/c12-9-4-6-13(7-5-9)19(17,18)11-3-1-2-10(8-11)14(15)16;/h1-3,8-9H,4-7,12H2;1H.
What are the key properties of 1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride?
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120998710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).