4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

C16H23BrClN3O5S — CID 162329207

IUPAC4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCC(c3ccc(Br)cn3)CC2)CCOCC1
InChIInChI=1S/C16H22BrN3O5S.ClH/c17-13-1-2-14(18-11-13)12-3-7-20(8-4-12)26(23,24)16(15(21)19-22)5-9-25-10-6-16;/h1-2,11-12,22H,3-10H2,(H,19,21);1H
InChIKeyPUJADERFSNKNFE-UHFFFAOYSA-N
MW484.80 g/mol
LogP1.83
Rot. Bonds4

About 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (PubChem CID 162329207) has the molecular formula C16H23BrClN3O5S and a molecular weight of 484.80 g/mol. Its IUPAC name is 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
PubChem CID162329207
Molecular FormulaC16H23BrClN3O5S
Molecular Weight484.80 g/mol
Exact Mass483.02
IUPAC Name4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCC(c3ccc(Br)cn3)CC2)CCOCC1
InChIInChI=1S/C16H22BrN3O5S.ClH/c17-13-1-2-14(18-11-13)12-3-7-20(8-4-12)26(23,24)16(15(21)19-22)5-9-25-10-6-16;/h1-2,11-12,22H,3-10H2,(H,19,21);1H
InChIKeyPUJADERFSNKNFE-UHFFFAOYSA-N
XLogP1.83
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.80
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (CID 162329207) is 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)N2CCC(c3ccc(Br)cn3)CC2)CCOCC1.
What is the InChIKey of 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The InChIKey is PUJADERFSNKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O5S.ClH/c17-13-1-2-14(18-11-13)12-3-7-20(8-4-12)26(23,24)16(15(21)19-22)5-9-25-10-6-16;/h1-2,11-12,22H,3-10H2,(H,19,21);1H.
What are the key properties of 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride has a molecular weight of 484.80 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 162329207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).