N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride

C21H27ClN2O7S — CID 162305150

IUPACN-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)c2ccc(OCCCOCc3cccnc3)cc2)CCOCC1
InChIInChI=1S/C21H26N2O7S.ClH/c24-20(23-25)21(8-13-28-14-9-21)31(26,27)19-6-4-18(5-7-19)30-12-2-11-29-16-17-3-1-10-22-15-17;/h1,3-7,10,15,25H,2,8-9,11-14,16H2,(H,23,24);1H
InChIKeyXPTICHDULUQZIF-UHFFFAOYSA-N
MW486.97 g/mol
LogP2.32
Rot. Bonds10

About N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride

N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride (PubChem CID 162305150) has the molecular formula C21H27ClN2O7S and a molecular weight of 486.97 g/mol. Its IUPAC name is N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
PubChem CID162305150
Molecular FormulaC21H27ClN2O7S
Molecular Weight486.97 g/mol
Exact Mass486.12
IUPAC NameN-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)c2ccc(OCCCOCc3cccnc3)cc2)CCOCC1
InChIInChI=1S/C21H26N2O7S.ClH/c24-20(23-25)21(8-13-28-14-9-21)31(26,27)19-6-4-18(5-7-19)30-12-2-11-29-16-17-3-1-10-22-15-17;/h1,3-7,10,15,25H,2,8-9,11-14,16H2,(H,23,24);1H
InChIKeyXPTICHDULUQZIF-UHFFFAOYSA-N
XLogP2.32
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
The IUPAC name of N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride (CID 162305150) is N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)c2ccc(OCCCOCc3cccnc3)cc2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
The InChIKey is XPTICHDULUQZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S.ClH/c24-20(23-25)21(8-13-28-14-9-21)31(26,27)19-6-4-18(5-7-19)30-12-2-11-29-16-17-3-1-10-22-15-17;/h1,3-7,10,15,25H,2,8-9,11-14,16H2,(H,23,24);1H.
What are the key properties of N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride has a molecular weight of 486.97 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[3-(pyridin-3-ylmethoxy)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 162305150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).