4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C22H26ClN3O5S — CID 46871739

IUPAC4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIInChI=1S/C22H26ClN3O5S/c23-17-1-3-18(4-2-17)25-11-13-26(14-12-25)19-5-7-20(8-6-19)32(29,30)22(21(27)24-28)9-15-31-16-10-22/h1-8,28H,9-16H2,(H,24,27)
InChIKeyVCKIKUWRRCAZBI-UHFFFAOYSA-N
MW479.99 g/mol
LogP2.49
Rot. Bonds5

About 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 46871739) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID46871739
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIInChI=1S/C22H26ClN3O5S/c23-17-1-3-18(4-2-17)25-11-13-26(14-12-25)19-5-7-20(8-6-19)32(29,30)22(21(27)24-28)9-15-31-16-10-22/h1-8,28H,9-16H2,(H,24,27)
InChIKeyVCKIKUWRRCAZBI-UHFFFAOYSA-N
XLogP2.49
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 52.49
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-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 46871739) is 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1.
What is the InChIKey of 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is VCKIKUWRRCAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c23-17-1-3-18(4-2-17)25-11-13-26(14-12-25)19-5-7-20(8-6-19)32(29,30)22(21(27)24-28)9-15-31-16-10-22/h1-8,28H,9-16H2,(H,24,27).
What are the key properties of 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 479.99 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 46871739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).