N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide

C12H27NO5S — CID 88991703

IUPACN-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide
SMILESCC(C)OC(CNS(C)(=O)=O)COC(C)(C)CCO
InChIInChI=1S/C12H27NO5S/c1-10(2)18-11(8-13-19(5,15)16)9-17-12(3,4)6-7-14/h10-11,13-14H,6-9H2,1-5H3
InChIKeyTUEISADDMWGWRC-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.51
Rot. Bonds10

About N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide

N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide (PubChem CID 88991703) has the molecular formula C12H27NO5S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide
PubChem CID88991703
Molecular FormulaC12H27NO5S
Molecular Weight297.42 g/mol
Exact Mass297.16
IUPAC NameN-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide
SMILESCC(C)OC(CNS(C)(=O)=O)COC(C)(C)CCO
InChIInChI=1S/C12H27NO5S/c1-10(2)18-11(8-13-19(5,15)16)9-17-12(3,4)6-7-14/h10-11,13-14H,6-9H2,1-5H3
InChIKeyTUEISADDMWGWRC-UHFFFAOYSA-N
XLogP0.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide?
The IUPAC name of N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide (CID 88991703) is N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide is CC(C)OC(CNS(C)(=O)=O)COC(C)(C)CCO.
What is the InChIKey of N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide?
The InChIKey is TUEISADDMWGWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO5S/c1-10(2)18-11(8-13-19(5,15)16)9-17-12(3,4)6-7-14/h10-11,13-14H,6-9H2,1-5H3.
What are the key properties of N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide?
N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide has a molecular weight of 297.42 g/mol, XLogP of 0.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxy-2-methylbutan-2-yl)oxy-2-propan-2-yloxypropyl]methanesulfonamide is sourced from PubChem (CID 88991703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).