1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid

C17H23N3O7S — CID 4672004

IUPAC1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCC(O)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H23N3O7S/c21-13-5-7-18(8-6-13)15-2-1-14(11-16(15)20(24)25)28(26,27)19-9-3-12(4-10-19)17(22)23/h1-2,11-13,21H,3-10H2,(H,22,23)
InChIKeyKVKJUWMFNYRDPE-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.04
Rot. Bonds5

About 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid

1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 4672004) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID4672004
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCC(O)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H23N3O7S/c21-13-5-7-18(8-6-13)15-2-1-14(11-16(15)20(24)25)28(26,27)19-9-3-12(4-10-19)17(22)23/h1-2,11-13,21H,3-10H2,(H,22,23)
InChIKeyKVKJUWMFNYRDPE-UHFFFAOYSA-N
XLogP1.04
TPSA141.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid (CID 4672004) is 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCC(O)CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is KVKJUWMFNYRDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S/c21-13-5-7-18(8-6-13)15-2-1-14(11-16(15)20(24)25)28(26,27)19-9-3-12(4-10-19)17(22)23/h1-2,11-13,21H,3-10H2,(H,22,23).
What are the key properties of 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxypiperidin-1-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 4672004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).