1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine

C15H21N3O6S — CID 119984350

IUPAC1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)C1
InChIInChI=1S/C15H21N3O6S/c1-10(16)11-3-2-4-17(9-11)25(21,22)15-8-14-13(23-5-6-24-14)7-12(15)18(19)20/h7-8,10-11H,2-6,9,16H2,1H3
InChIKeyDOXHKWBPVUOXDW-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.11
Rot. Bonds4

About 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine

1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine (PubChem CID 119984350) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine
PubChem CID119984350
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)C1
InChIInChI=1S/C15H21N3O6S/c1-10(16)11-3-2-4-17(9-11)25(21,22)15-8-14-13(23-5-6-24-14)7-12(15)18(19)20/h7-8,10-11H,2-6,9,16H2,1H3
InChIKeyDOXHKWBPVUOXDW-UHFFFAOYSA-N
XLogP1.11
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride
CID 119962543
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984257
1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984478
N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine
CID 119987562
N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120585219
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine (CID 119984350) is 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine is CC(N)C1CCCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)C1.
What is the InChIKey of 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine?
The InChIKey is DOXHKWBPVUOXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-10(16)11-3-2-4-17(9-11)25(21,22)15-8-14-13(23-5-6-24-14)7-12(15)18(19)20/h7-8,10-11H,2-6,9,16H2,1H3.
What are the key properties of 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine?
1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine has a molecular weight of 371.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine is sourced from PubChem (CID 119984350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).