N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide

C18H36N4O3S — CID 123513450

IUPACN-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide
SMILESCCC(C)(C)OCC(NS(C)(=O)=O)C(C)(C)CC(C)(C)n1cc(C)nn1
InChIInChI=1S/C18H36N4O3S/c1-10-18(7,8)25-12-15(20-26(9,23)24)16(3,4)13-17(5,6)22-11-14(2)19-21-22/h11,15,20H,10,12-13H2,1-9H3
InChIKeySTTJZGOEGPPERG-UHFFFAOYSA-N
MW388.58 g/mol
LogP2.86
Rot. Bonds10

About N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide

N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide (PubChem CID 123513450) has the molecular formula C18H36N4O3S and a molecular weight of 388.58 g/mol. Its IUPAC name is N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide
PubChem CID123513450
Molecular FormulaC18H36N4O3S
Molecular Weight388.58 g/mol
Exact Mass388.25
IUPAC NameN-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide
SMILESCCC(C)(C)OCC(NS(C)(=O)=O)C(C)(C)CC(C)(C)n1cc(C)nn1
InChIInChI=1S/C18H36N4O3S/c1-10-18(7,8)25-12-15(20-26(9,23)24)16(3,4)13-17(5,6)22-11-14(2)19-21-22/h11,15,20H,10,12-13H2,1-9H3
InChIKeySTTJZGOEGPPERG-UHFFFAOYSA-N
XLogP2.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide?
The IUPAC name of N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide (CID 123513450) is N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide?
The canonical SMILES for N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide is CCC(C)(C)OCC(NS(C)(=O)=O)C(C)(C)CC(C)(C)n1cc(C)nn1.
What is the InChIKey of N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide?
The InChIKey is STTJZGOEGPPERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3S/c1-10-18(7,8)25-12-15(20-26(9,23)24)16(3,4)13-17(5,6)22-11-14(2)19-21-22/h11,15,20H,10,12-13H2,1-9H3.
What are the key properties of N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide?
N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide has a molecular weight of 388.58 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3,5-trimethyl-1-(2-methylbutan-2-yloxy)-5-(4-methyltriazol-1-yl)hexan-2-yl]methanesulfonamide is sourced from PubChem (CID 123513450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).