N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride

C20H23ClF3N3O5S — CID 11720395

IUPACN-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)c2ccc(-c3cnc(CCCC(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C20H22F3N3O5S.ClH/c21-20(22,23)7-1-2-15-12-25-17(13-24-15)14-3-5-16(6-4-14)32(29,30)19(18(27)26-28)8-10-31-11-9-19;/h3-6,12-13,28H,1-2,7-11H2,(H,26,27);1H
InChIKeyBLTFWQWHICTGJL-UHFFFAOYSA-N
MW509.93 g/mol
LogP3.28
Rot. Bonds7

About N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride

N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride (PubChem CID 11720395) has the molecular formula C20H23ClF3N3O5S and a molecular weight of 509.93 g/mol. Its IUPAC name is N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
PubChem CID11720395
Molecular FormulaC20H23ClF3N3O5S
Molecular Weight509.93 g/mol
Exact Mass509.10
IUPAC NameN-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)c2ccc(-c3cnc(CCCC(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C20H22F3N3O5S.ClH/c21-20(22,23)7-1-2-15-12-25-17(13-24-15)14-3-5-16(6-4-14)32(29,30)19(18(27)26-28)8-10-31-11-9-19;/h3-6,12-13,28H,1-2,7-11H2,(H,26,27);1H
InChIKeyBLTFWQWHICTGJL-UHFFFAOYSA-N
XLogP3.28
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.93
LogP ≤ 53.28
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'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
The IUPAC name of N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride (CID 11720395) is N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)c2ccc(-c3cnc(CCCC(F)(F)F)cn3)cc2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
The InChIKey is BLTFWQWHICTGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5S.ClH/c21-20(22,23)7-1-2-15-12-25-17(13-24-15)14-3-5-16(6-4-14)32(29,30)19(18(27)26-28)8-10-31-11-9-19;/h3-6,12-13,28H,1-2,7-11H2,(H,26,27);1H.
What are the key properties of N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride?
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride has a molecular weight of 509.93 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 11720395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).