3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate

C25H36N3O5S- — CID 21094533

IUPAC3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate
SMILESCC(C)(C)C1(CCCC(CC(=O)[O-])c2nc(CNS(=O)(=O)c3ccccc3)no2)CCCCC1
InChIInChI=1S/C25H37N3O5S/c1-24(2,3)25(14-8-5-9-15-25)16-10-11-19(17-22(29)30)23-27-21(28-33-23)18-26-34(31,32)20-12-6-4-7-13-20/h4,6-7,12-13,19,26H,5,8-11,14-18H2,1-3H3,(H,29,30)/p-1
InChIKeyADHCGFUKVMJIEP-UHFFFAOYSA-M
MW490.65 g/mol
LogP3.94
Rot. Bonds11

About 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate

3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate (PubChem CID 21094533) has the molecular formula C25H36N3O5S- and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate.

Molecular Properties

Compound Name3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate
PubChem CID21094533
Molecular FormulaC25H36N3O5S-
Molecular Weight490.65 g/mol
Exact Mass490.24
IUPAC Name3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate
SMILESCC(C)(C)C1(CCCC(CC(=O)[O-])c2nc(CNS(=O)(=O)c3ccccc3)no2)CCCCC1
InChIInChI=1S/C25H37N3O5S/c1-24(2,3)25(14-8-5-9-15-25)16-10-11-19(17-22(29)30)23-27-21(28-33-23)18-26-34(31,32)20-12-6-4-7-13-20/h4,6-7,12-13,19,26H,5,8-11,14-18H2,1-3H3,(H,29,30)/p-1
InChIKeyADHCGFUKVMJIEP-UHFFFAOYSA-M
XLogP3.94
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate?
The IUPAC name of 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate (CID 21094533) is 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate.
What is the SMILES notation for 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate?
The canonical SMILES for 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate is CC(C)(C)C1(CCCC(CC(=O)[O-])c2nc(CNS(=O)(=O)c3ccccc3)no2)CCCCC1.
What is the InChIKey of 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate?
The InChIKey is ADHCGFUKVMJIEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H37N3O5S/c1-24(2,3)25(14-8-5-9-15-25)16-10-11-19(17-22(29)30)23-27-21(28-33-23)18-26-34(31,32)20-12-6-4-7-13-20/h4,6-7,12-13,19,26H,5,8-11,14-18H2,1-3H3,(H,29,30)/p-1.
What are the key properties of 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate?
3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate has a molecular weight of 490.65 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]-6-(1-tert-butylcyclohexyl)hexanoate is sourced from PubChem (CID 21094533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).