4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

C20H24ClF2N3O5S — CID 11540461

IUPAC4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cn1.Cl
InChIInChI=1S/C20H23F2N3O5S.ClH/c1-19(21,22)7-6-15-12-24-17(13-23-15)14-2-4-16(5-3-14)31(28,29)20(18(26)25-27)8-10-30-11-9-20;/h2-5,12-13,27H,6-11H2,1H3,(H,25,26);1H
InChIKeyQHMSNTCDYMDADM-UHFFFAOYSA-N
MW491.94 g/mol
LogP2.98
Rot. Bonds7

About 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (PubChem CID 11540461) has the molecular formula C20H24ClF2N3O5S and a molecular weight of 491.94 g/mol. Its IUPAC name is 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
PubChem CID11540461
Molecular FormulaC20H24ClF2N3O5S
Molecular Weight491.94 g/mol
Exact Mass491.11
IUPAC Name4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cn1.Cl
InChIInChI=1S/C20H23F2N3O5S.ClH/c1-19(21,22)7-6-15-12-24-17(13-23-15)14-2-4-16(5-3-14)31(28,29)20(18(26)25-27)8-10-30-11-9-20;/h2-5,12-13,27H,6-11H2,1H3,(H,25,26);1H
InChIKeyQHMSNTCDYMDADM-UHFFFAOYSA-N
XLogP2.98
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 52.98
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 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (CID 11540461) is 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is CC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cn1.Cl.
What is the InChIKey of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The InChIKey is QHMSNTCDYMDADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O5S.ClH/c1-19(21,22)7-6-15-12-24-17(13-23-15)14-2-4-16(5-3-14)31(28,29)20(18(26)25-27)8-10-30-11-9-20;/h2-5,12-13,27H,6-11H2,1H3,(H,25,26);1H.
What are the key properties of 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride has a molecular weight of 491.94 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 11540461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).