4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

C19H22N4O5S2 — CID 19684653

IUPAC4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIInChI=1S/C19H22N4O5S2/c1-14(2)15-6-8-16(9-7-15)29(24,25)22-10-12-23(13-11-22)30(26,27)18-5-3-4-17-19(18)21-28-20-17/h3-9,14H,10-13H2,1-2H3
InChIKeyXUCAYNOSCQIFPJ-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.04
Rot. Bonds5

About 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole

4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (PubChem CID 19684653) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID19684653
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIInChI=1S/C19H22N4O5S2/c1-14(2)15-6-8-16(9-7-15)29(24,25)22-10-12-23(13-11-22)30(26,27)18-5-3-4-17-19(18)21-28-20-17/h3-9,14H,10-13H2,1-2H3
InChIKeyXUCAYNOSCQIFPJ-UHFFFAOYSA-N
XLogP2.04
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22772831
1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 42581296
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
4-[4-(2-methylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 6733568
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 22586204
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993443
4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 6963599
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 17378915

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole (CID 19684653) is 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is CC(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is XUCAYNOSCQIFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-14(2)15-6-8-16(9-7-15)29(24,25)22-10-12-23(13-11-22)30(26,27)18-5-3-4-17-19(18)21-28-20-17/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 450.54 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 19684653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).