4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide

C22H30N4O4S — CID 42438932

IUPAC4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
SMILESCC(C)Oc1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-18(2)30-20-9-7-19(8-10-20)22(27)24-12-5-17-31(28,29)26-15-13-25(14-16-26)21-6-3-4-11-23-21/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,24,27)
InChIKeyGGEPLTTZTWQQBN-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.14
Rot. Bonds9

About 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide

4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide (PubChem CID 42438932) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide.

Molecular Properties

Compound Name4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
PubChem CID42438932
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
SMILESCC(C)Oc1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-18(2)30-20-9-7-19(8-10-20)22(27)24-12-5-17-31(28,29)26-15-13-25(14-16-26)21-6-3-4-11-23-21/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,24,27)
InChIKeyGGEPLTTZTWQQBN-UHFFFAOYSA-N
XLogP2.14
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide?
The IUPAC name of 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide (CID 42438932) is 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide.
What is the SMILES notation for 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide?
The canonical SMILES for 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide is CC(C)Oc1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide?
The InChIKey is GGEPLTTZTWQQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-18(2)30-20-9-7-19(8-10-20)22(27)24-12-5-17-31(28,29)26-15-13-25(14-16-26)21-6-3-4-11-23-21/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,24,27).
What are the key properties of 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide?
4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide has a molecular weight of 446.57 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide is sourced from PubChem (CID 42438932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).