4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole

C16H23N4O3S+ — CID 6963599

IUPAC4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CC[NH+](C2CCCCC2)CC1
InChIInChI=1S/C16H22N4O3S/c21-24(22,15-8-4-7-14-16(15)18-23-17-14)20-11-9-19(10-12-20)13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2/p+1
InChIKeyIPAHAHVEDOOEEF-UHFFFAOYSA-O
MW351.45 g/mol
LogP0.44
Rot. Bonds3

About 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole

4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole (PubChem CID 6963599) has the molecular formula C16H23N4O3S+ and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole
PubChem CID6963599
Molecular FormulaC16H23N4O3S+
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CC[NH+](C2CCCCC2)CC1
InChIInChI=1S/C16H22N4O3S/c21-24(22,15-8-4-7-14-16(15)18-23-17-14)20-11-9-19(10-12-20)13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2/p+1
InChIKeyIPAHAHVEDOOEEF-UHFFFAOYSA-O
XLogP0.44
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole (CID 6963599) is 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole is O=S(=O)(c1cccc2nonc12)N1CC[NH+](C2CCCCC2)CC1.
What is the InChIKey of 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is IPAHAHVEDOOEEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O3S/c21-24(22,15-8-4-7-14-16(15)18-23-17-14)20-11-9-19(10-12-20)13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2/p+1.
What are the key properties of 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole?
4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 351.45 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 6963599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).