1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine

C15H23N3O4S — CID 119965506

IUPAC1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCCCC2C(C)N)c1C
InChIInChI=1S/C15H23N3O4S/c1-10-7-8-14(18(19)20)15(11(10)2)23(21,22)17-9-5-4-6-13(17)12(3)16/h7-8,12-13H,4-6,9,16H2,1-3H3
InChIKeyDNDPZKZJSNUSQY-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.10
Rot. Bonds4

About 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine

1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine (PubChem CID 119965506) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine
PubChem CID119965506
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCCCC2C(C)N)c1C
InChIInChI=1S/C15H23N3O4S/c1-10-7-8-14(18(19)20)15(11(10)2)23(21,22)17-9-5-4-6-13(17)12(3)16/h7-8,12-13H,4-6,9,16H2,1-3H3
InChIKeyDNDPZKZJSNUSQY-UHFFFAOYSA-N
XLogP2.10
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine?
The IUPAC name of 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine (CID 119965506) is 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine.
What is the SMILES notation for 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine?
The canonical SMILES for 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCCCC2C(C)N)c1C.
What is the InChIKey of 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine?
The InChIKey is DNDPZKZJSNUSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-10-7-8-14(18(19)20)15(11(10)2)23(21,22)17-9-5-4-6-13(17)12(3)16/h7-8,12-13H,4-6,9,16H2,1-3H3.
What are the key properties of 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine?
1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine has a molecular weight of 341.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]ethanamine is sourced from PubChem (CID 119965506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).