N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride

C19H20ClF5N2O5S2 — CID 87956469

IUPACN-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)s2)CCOCC1
InChIInChI=1S/C19H19F5N2O5S2.ClH/c20-18(21,19(22,23)24)6-5-12-1-2-13(25-11-12)14-3-4-15(32-14)33(29,30)17(16(27)26-28)7-9-31-10-8-17;/h1-4,11,28H,5-10H2,(H,26,27);1H
InChIKeyTYDIJCBQJGOPKR-UHFFFAOYSA-N
MW550.96 g/mol
LogP4.19
Rot. Bonds7

About N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride

N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride (PubChem CID 87956469) has the molecular formula C19H20ClF5N2O5S2 and a molecular weight of 550.96 g/mol. Its IUPAC name is N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride
PubChem CID87956469
Molecular FormulaC19H20ClF5N2O5S2
Molecular Weight550.96 g/mol
Exact Mass550.04
IUPAC NameN-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)s2)CCOCC1
InChIInChI=1S/C19H19F5N2O5S2.ClH/c20-18(21,19(22,23)24)6-5-12-1-2-13(25-11-12)14-3-4-15(32-14)33(29,30)17(16(27)26-28)7-9-31-10-8-17;/h1-4,11,28H,5-10H2,(H,26,27);1H
InChIKeyTYDIJCBQJGOPKR-UHFFFAOYSA-N
XLogP4.19
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.96
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride?
The IUPAC name of N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride (CID 87956469) is N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)s2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride?
The InChIKey is TYDIJCBQJGOPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N2O5S2.ClH/c20-18(21,19(22,23)24)6-5-12-1-2-13(25-11-12)14-3-4-15(32-14)33(29,30)17(16(27)26-28)7-9-31-10-8-17;/h1-4,11,28H,5-10H2,(H,26,27);1H.
What are the key properties of N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride?
N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride has a molecular weight of 550.96 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[5-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 87956469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).