3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide

C21H24N4O6S — CID 66714568

IUPAC3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
SMILESCn1ccc(NC(=O)c2cc(OCCCCO)cc(Oc3ccc(S(C)(=O)=O)nc3)c2)n1
InChIInChI=1S/C21H24N4O6S/c1-25-8-7-19(24-25)23-21(27)15-11-17(30-10-4-3-9-26)13-18(12-15)31-16-5-6-20(22-14-16)32(2,28)29/h5-8,11-14,26H,3-4,9-10H2,1-2H3,(H,23,24,27)
InChIKeyJVXJSFAANMPBMW-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.41
Rot. Bonds10

About 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide

3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide (PubChem CID 66714568) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide.

Molecular Properties

Compound Name3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
PubChem CID66714568
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
SMILESCn1ccc(NC(=O)c2cc(OCCCCO)cc(Oc3ccc(S(C)(=O)=O)nc3)c2)n1
InChIInChI=1S/C21H24N4O6S/c1-25-8-7-19(24-25)23-21(27)15-11-17(30-10-4-3-9-26)13-18(12-15)31-16-5-6-20(22-14-16)32(2,28)29/h5-8,11-14,26H,3-4,9-10H2,1-2H3,(H,23,24,27)
InChIKeyJVXJSFAANMPBMW-UHFFFAOYSA-N
XLogP2.41
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?
The IUPAC name of 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide (CID 66714568) is 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide.
What is the SMILES notation for 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?
The canonical SMILES for 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide is Cn1ccc(NC(=O)c2cc(OCCCCO)cc(Oc3ccc(S(C)(=O)=O)nc3)c2)n1.
What is the InChIKey of 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?
The InChIKey is JVXJSFAANMPBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-25-8-7-19(24-25)23-21(27)15-11-17(30-10-4-3-9-26)13-18(12-15)31-16-5-6-20(22-14-16)32(2,28)29/h5-8,11-14,26H,3-4,9-10H2,1-2H3,(H,23,24,27).
What are the key properties of 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?
3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide has a molecular weight of 460.51 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutoxy)-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide is sourced from PubChem (CID 66714568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).