4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C24H29N3O6S2 — CID 22985922

IUPAC4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Sc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)cc2)CC1
InChIInChI=1S/C24H29N3O6S2/c1-18(28)26-12-14-27(15-13-26)19-2-4-20(5-3-19)34-21-6-8-22(9-7-21)35(31,32)24(23(29)25-30)10-16-33-17-11-24/h2-9,30H,10-17H2,1H3,(H,25,29)
InChIKeyNILQXOSGSSWDGB-UHFFFAOYSA-N
MW519.65 g/mol
LogP2.33
Rot. Bonds6

About 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 22985922) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID22985922
Molecular FormulaC24H29N3O6S2
Molecular Weight519.65 g/mol
Exact Mass519.15
IUPAC Name4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Sc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)cc2)CC1
InChIInChI=1S/C24H29N3O6S2/c1-18(28)26-12-14-27(15-13-26)19-2-4-20(5-3-19)34-21-6-8-22(9-7-21)35(31,32)24(23(29)25-30)10-16-33-17-11-24/h2-9,30H,10-17H2,1H3,(H,25,29)
InChIKeyNILQXOSGSSWDGB-UHFFFAOYSA-N
XLogP2.33
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyloxane-4-carboxamide
CID 22485342
N-hydroxy-4-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide
CID 46891108
N-hydroxy-4-[4-[4-(1,2,4-triazol-1-yl)phenyl]sulfanylphenyl]sulfonyloxane-4-carboxamide
CID 22985918
N-hydroxy-4-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide
CID 54582543
N-hydroxy-4-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide
CID 46891617
N-hydroxy-1-methylsulfonyl-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684850
N-hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-propan-2-ylpiperidine-4-carboxamide
CID 22485358
4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 46891522
N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide
CID 59966497
N-hydroxy-4-[4-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyloxane-4-carboxamide
CID 46891583
4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 46891358
N-hydroxy-4-[4-[4-(4-methylphenyl)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068940

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 22985922) is 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CC(=O)N1CCN(c2ccc(Sc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is NILQXOSGSSWDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-18(28)26-12-14-27(15-13-26)19-2-4-20(5-3-19)34-21-6-8-22(9-7-21)35(31,32)24(23(29)25-30)10-16-33-17-11-24/h2-9,30H,10-17H2,1H3,(H,25,29).
What are the key properties of 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfanylphenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 22985922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).