3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

C18H27N3O8S — CID 10789493

IUPAC3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIInChI=1S/C18H27N3O8S/c1-3-28-11-4-12-29-18(23)20-9-10-21(16(13-20)17(22)19-24)30(25,26)15-7-5-14(27-2)6-8-15/h5-8,16,24H,3-4,9-13H2,1-2H3,(H,19,22)
InChIKeyQYFKTMNLZHLRIH-UHFFFAOYSA-N
MW445.49 g/mol
LogP0.44
Rot. Bonds9

About 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 10789493) has the molecular formula C18H27N3O8S and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID10789493
Molecular FormulaC18H27N3O8S
Molecular Weight445.49 g/mol
Exact Mass445.15
IUPAC Name3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIInChI=1S/C18H27N3O8S/c1-3-28-11-4-12-29-18(23)20-9-10-21(16(13-20)17(22)19-24)30(25,26)15-7-5-14(27-2)6-8-15/h5-8,16,24H,3-4,9-13H2,1-2H3,(H,19,22)
InChIKeyQYFKTMNLZHLRIH-UHFFFAOYSA-N
XLogP0.44
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide
CID 5289389
N-hydroxy-2-{[4-(3-methylbutoxy)benzene](2-methylpropyl)sulfonamido}acetamide
CID 10667012
N-hydroxy-2-[(4-methoxybenzene)[2-(morpholin-4-yl)ethyl]sulfonamido]acetamide
CID 10738103
N-hydroxy-2-[[4-hexyloxybenzenesulfonyl](isobutyl)amino]acetamide
CID 10738924
2-[(4-butoxybenzene)(2-methylpropyl)sulfonamido]-N-hydroxyacetamide
CID 10784639
4-(4-Methoxy-benzenesulfonyl)-thiomorpholine-3-carboxylic acid hydroxyamide
CID 10019658
4-acetyl-N-hydroxy-1-(4-methoxyphenylsulfonyl)piperazine-2-carboxamide
CID 10522311
N-hydroxy-4-(4-methoxyphenyl)sulfonylmorpholine-3-carboxamide
CID 10805349
N-hydroxy-1-(4-methoxyphenylsulfonyl)piperidine-2-carboxamide
CID 10829071
2-[butan-2-yl(4-methoxybenzene)sulfonamido]-N-hydroxyacetamide
CID 10686890
2-[cyclohexyl(4-methoxybenzene)sulfonamido]-N-hydroxyacetamide
CID 10807240
N-hydroxy-2-[(4-methoxybenzene)[2-(piperidin-1-yl)ethyl]sulfonamido]acetamide
CID 10833044

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (CID 10789493) is 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1.
What is the InChIKey of 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is QYFKTMNLZHLRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O8S/c1-3-28-11-4-12-29-18(23)20-9-10-21(16(13-20)17(22)19-24)30(25,26)15-7-5-14(27-2)6-8-15/h5-8,16,24H,3-4,9-13H2,1-2H3,(H,19,22).
What are the key properties of 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 445.49 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 10789493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).