2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide

C21H30N4O7S — CID 18545095

IUPAC2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide
SMILESCCCC(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)NC(=O)C1OC1C(=O)NO
InChIInChI=1S/C21H30N4O7S/c1-3-4-15(22-20(27)18-19(32-18)21(28)23-29)13-17(26)24-9-11-25(12-10-24)33(30,31)16-7-5-14(2)6-8-16/h5-8,15,18-19,29H,3-4,9-13H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyHZZOREKIWXWAHO-UHFFFAOYSA-N
MW482.56 g/mol
LogP-0.22
Rot. Bonds9

About 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide

2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide (PubChem CID 18545095) has the molecular formula C21H30N4O7S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide.

Molecular Properties

Compound Name2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide
PubChem CID18545095
Molecular FormulaC21H30N4O7S
Molecular Weight482.56 g/mol
Exact Mass482.18
IUPAC Name2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide
SMILESCCCC(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)NC(=O)C1OC1C(=O)NO
InChIInChI=1S/C21H30N4O7S/c1-3-4-15(22-20(27)18-19(32-18)21(28)23-29)13-17(26)24-9-11-25(12-10-24)33(30,31)16-7-5-14(2)6-8-16/h5-8,15,18-19,29H,3-4,9-13H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyHZZOREKIWXWAHO-UHFFFAOYSA-N
XLogP-0.22
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15870704
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55821892
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
N-[(2R)-2-hydroxypentyl]-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 100648017
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
N-(1-aminohexan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119666450
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 78822838

Frequently Asked Questions

What is the IUPAC name of 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide?
The IUPAC name of 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide (CID 18545095) is 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide.
What is the SMILES notation for 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide?
The canonical SMILES for 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide is CCCC(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)NC(=O)C1OC1C(=O)NO.
What is the InChIKey of 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide?
The InChIKey is HZZOREKIWXWAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7S/c1-3-4-15(22-20(27)18-19(32-18)21(28)23-29)13-17(26)24-9-11-25(12-10-24)33(30,31)16-7-5-14(2)6-8-16/h5-8,15,18-19,29H,3-4,9-13H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide?
2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide has a molecular weight of 482.56 g/mol, XLogP of -0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-hydroxy-3-N-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxohexan-3-yl]oxirane-2,3-dicarboxamide is sourced from PubChem (CID 18545095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).