N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide

C13H29NO3S — CID 88980543

IUPACN-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide
SMILESCC(C)(C)C(O)CCCN(C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C13H29NO3S/c1-12(2,3)11(15)9-8-10-14(13(4,5)6)18(7,16)17/h11,15H,8-10H2,1-7H3
InChIKeyPBAKKQZYFNRZCY-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.23
Rot. Bonds5

About N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide

N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide (PubChem CID 88980543) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide
PubChem CID88980543
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC NameN-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide
SMILESCC(C)(C)C(O)CCCN(C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C13H29NO3S/c1-12(2,3)11(15)9-8-10-14(13(4,5)6)18(7,16)17/h11,15H,8-10H2,1-7H3
InChIKeyPBAKKQZYFNRZCY-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide?
The IUPAC name of N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide (CID 88980543) is N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide is CC(C)(C)C(O)CCCN(C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide?
The InChIKey is PBAKKQZYFNRZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-12(2,3)11(15)9-8-10-14(13(4,5)6)18(7,16)17/h11,15H,8-10H2,1-7H3.
What are the key properties of N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide?
N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide has a molecular weight of 279.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(4-hydroxy-5,5-dimethylhexyl)methanesulfonamide is sourced from PubChem (CID 88980543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).