1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

C18H25N3O6S — CID 4793952

IUPAC1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESCC1CCCCN1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O6S/c1-14-6-2-3-11-20(14)18(22)13-27-17-8-7-15(12-16(17)21(23)24)28(25,26)19-9-4-5-10-19/h7-8,12,14H,2-6,9-11,13H2,1H3
InChIKeyWLFJPTCSVLAJHQ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.16
Rot. Bonds6

About 1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (PubChem CID 4793952) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
PubChem CID4793952
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESCC1CCCCN1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O6S/c1-14-6-2-3-11-20(14)18(22)13-27-17-8-7-15(12-16(17)21(23)24)28(25,26)19-9-4-5-10-19/h7-8,12,14H,2-6,9-11,13H2,1H3
InChIKeyWLFJPTCSVLAJHQ-UHFFFAOYSA-N
XLogP2.16
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (CID 4793952) is 1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is CC1CCCCN1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The InChIKey is WLFJPTCSVLAJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-14-6-2-3-11-20(14)18(22)13-27-17-8-7-15(12-16(17)21(23)24)28(25,26)19-9-4-5-10-19/h7-8,12,14H,2-6,9-11,13H2,1H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone has a molecular weight of 411.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 4793952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).