N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide

C28H36N4O7S — CID 20620224

IUPACN-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3ccc(-c4ccc(OC)cc4)n3)cc2)CC1
InChIInChI=1S/C28H36N4O7S/c1-37-21-19-31-17-13-28(14-18-31,27(33)30-34)40(35,36)25-10-8-24(9-11-25)39-20-3-15-32-16-12-26(29-32)22-4-6-23(38-2)7-5-22/h4-12,16,34H,3,13-15,17-21H2,1-2H3,(H,30,33)
InChIKeyLRHUSSUXJQSLLA-UHFFFAOYSA-N
MW572.68 g/mol
LogP2.79
Rot. Bonds13

About N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide

N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 20620224) has the molecular formula C28H36N4O7S and a molecular weight of 572.68 g/mol. Its IUPAC name is N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID20620224
Molecular FormulaC28H36N4O7S
Molecular Weight572.68 g/mol
Exact Mass572.23
IUPAC NameN-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3ccc(-c4ccc(OC)cc4)n3)cc2)CC1
InChIInChI=1S/C28H36N4O7S/c1-37-21-19-31-17-13-28(14-18-31,27(33)30-34)40(35,36)25-10-8-24(9-11-25)39-20-3-15-32-16-12-26(29-32)22-4-6-23(38-2)7-5-22/h4-12,16,34H,3,13-15,17-21H2,1-2H3,(H,30,33)
InChIKeyLRHUSSUXJQSLLA-UHFFFAOYSA-N
XLogP2.79
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide (CID 20620224) is N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide is COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3ccc(-c4ccc(OC)cc4)n3)cc2)CC1.
What is the InChIKey of N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is LRHUSSUXJQSLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7S/c1-37-21-19-31-17-13-28(14-18-31,27(33)30-34)40(35,36)25-10-8-24(9-11-25)39-20-3-15-32-16-12-26(29-32)22-4-6-23(38-2)7-5-22/h4-12,16,34H,3,13-15,17-21H2,1-2H3,(H,30,33).
What are the key properties of N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide?
N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 572.68 g/mol, XLogP of 2.79, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 20620224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).