4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

C20H32ClN3O6S — CID 169423979

IUPAC4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCCCCOc1ccc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)cc1.Cl
InChIInChI=1S/C20H31N3O6S.ClH/c1-2-3-14-29-18-6-4-17(5-7-18)22-10-12-23(13-11-22)30(26,27)20(19(24)21-25)8-15-28-16-9-20;/h4-7,25H,2-3,8-16H2,1H3,(H,21,24);1H
InChIKeyOPDKMBDIFDEIIE-UHFFFAOYSA-N
MW478.01 g/mol
LogP1.79
Rot. Bonds8

About 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (PubChem CID 169423979) has the molecular formula C20H32ClN3O6S and a molecular weight of 478.01 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
PubChem CID169423979
Molecular FormulaC20H32ClN3O6S
Molecular Weight478.01 g/mol
Exact Mass477.17
IUPAC Name4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCCCCOc1ccc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)cc1.Cl
InChIInChI=1S/C20H31N3O6S.ClH/c1-2-3-14-29-18-6-4-17(5-7-18)22-10-12-23(13-11-22)30(26,27)20(19(24)21-25)8-15-28-16-9-20;/h4-7,25H,2-3,8-16H2,1H3,(H,21,24);1H
InChIKeyOPDKMBDIFDEIIE-UHFFFAOYSA-N
XLogP1.79
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(4-methylphenyl)piperidine-4-carboxamide
CID 21068872
ethane;N-hydroxy-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 143045285
N-hydroxy-1-[4-(4-propoxyphenyl)piperazin-1-yl]sulfonylcyclopentane-1-carboxamide
CID 21068563
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(3,3,3-trifluoropropanoyl)piperidine-4-carboxamide;hydrochloride
CID 162337910
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(dimethylcarbamothioyl)-N-hydroxypiperidine-4-carboxamide
CID 21068883
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 162326307
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-4-N-hydroxy-1-N-(2-methoxyethyl)piperidine-1,4-dicarboxamide
CID 21068881
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 21068879
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide;dihydrochloride
CID 162332109
N-hydroxy-4-[4-[4-(4-methylphenyl)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide
CID 21068940
N-hydroxy-4-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
CID 162312650
1-benzoyl-4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxypiperidine-4-carboxamide;4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-1-(cyclopropanecarbonyl)-N-hydroxypiperidine-4-carboxamide
CID 158127988

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (CID 169423979) is 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is CCCCOc1ccc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)cc1.Cl.
What is the InChIKey of 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The InChIKey is OPDKMBDIFDEIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6S.ClH/c1-2-3-14-29-18-6-4-17(5-7-18)22-10-12-23(13-11-22)30(26,27)20(19(24)21-25)8-15-28-16-9-20;/h4-7,25H,2-3,8-16H2,1H3,(H,21,24);1H.
What are the key properties of 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride has a molecular weight of 478.01 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butoxyphenyl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 169423979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).