1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide

C21H26N4O6S — CID 10389610

IUPAC1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2C(=O)NO)cc1
InChIInChI=1S/C21H26N4O6S/c1-23(14-16-6-4-3-5-7-16)21(27)24-12-13-25(19(15-24)20(26)22-28)32(29,30)18-10-8-17(31-2)9-11-18/h3-11,19,28H,12-15H2,1-2H3,(H,22,26)
InChIKeySJJAJPMVTRAZSX-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.13
Rot. Bonds6

About 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide

1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide (PubChem CID 10389610) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide
PubChem CID10389610
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2C(=O)NO)cc1
InChIInChI=1S/C21H26N4O6S/c1-23(14-16-6-4-3-5-7-16)21(27)24-12-13-25(19(15-24)20(26)22-28)32(29,30)18-10-8-17(31-2)9-11-18/h3-11,19,28H,12-15H2,1-2H3,(H,22,26)
InChIKeySJJAJPMVTRAZSX-UHFFFAOYSA-N
XLogP1.13
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(cyclohexanecarbonyl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 10550304
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-(1,2-oxazole-5-carbonyl)piperazine-2-carboxamide
CID 10716486
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
CID 10552476
1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 42916304
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
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
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
CID 22645039
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 101199613
(3R)-N-hydroxy-4-[4-(4-methoxyphenoxy)phenyl]sulfonylmorpholine-3-carboxamide
CID 18345614
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide?
The IUPAC name of 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide (CID 10389610) is 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide?
The canonical SMILES for 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2C(=O)NO)cc1.
What is the InChIKey of 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide?
The InChIKey is SJJAJPMVTRAZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-23(14-16-6-4-3-5-7-16)21(27)24-12-13-25(19(15-24)20(26)22-28)32(29,30)18-10-8-17(31-2)9-11-18/h3-11,19,28H,12-15H2,1-2H3,(H,22,26).
What are the key properties of 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide?
1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide has a molecular weight of 462.53 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 10389610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).