4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide

C16H23N3O6S — CID 90726149

IUPAC4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide
SMILESCCCCN1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1=O
InChIInChI=1S/C16H23N3O6S/c1-3-4-9-18-10-11-19(14(16(18)21)15(20)17-22)26(23,24)13-7-5-12(25-2)6-8-13/h5-8,14,22H,3-4,9-11H2,1-2H3,(H,17,20)
InChIKeyMDLGFZBTDMZTPY-UHFFFAOYSA-N
MW385.44 g/mol
LogP0.20
Rot. Bonds7

About 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide

4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide (PubChem CID 90726149) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide
PubChem CID90726149
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide
SMILESCCCCN1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1=O
InChIInChI=1S/C16H23N3O6S/c1-3-4-9-18-10-11-19(14(16(18)21)15(20)17-22)26(23,24)13-7-5-12(25-2)6-8-13/h5-8,14,22H,3-4,9-11H2,1-2H3,(H,17,20)
InChIKeyMDLGFZBTDMZTPY-UHFFFAOYSA-N
XLogP0.20
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10200090
1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide
CID 10389610
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
N-butoxy-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 18675482
N-hydroxy-2-[1-(4-methoxyphenyl)sulfonyl-3,5,5-trimethyl-4-oxo-1,3-diazinan-2-yl]acetamide
CID 139845074
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
4-(cyclohexanecarbonyl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 10550304
(3R)-N-hydroxy-4-[4-(4-methoxyphenoxy)phenyl]sulfonylmorpholine-3-carboxamide
CID 18345614
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(4R)-1-tert-butyl-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxamide
CID 10362663

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide?
The IUPAC name of 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide (CID 90726149) is 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide.
What is the SMILES notation for 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide?
The canonical SMILES for 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide is CCCCN1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1=O.
What is the InChIKey of 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide?
The InChIKey is MDLGFZBTDMZTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-3-4-9-18-10-11-19(14(16(18)21)15(20)17-22)26(23,24)13-7-5-12(25-2)6-8-13/h5-8,14,22H,3-4,9-11H2,1-2H3,(H,17,20).
What are the key properties of 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide?
4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-3-oxopiperazine-2-carboxamide is sourced from PubChem (CID 90726149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).