N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide

C13H29NO3S — CID 88980840

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

About N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide

N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide (PubChem CID 88980840) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide
PubChem CID88980840
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC NameN-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide
SMILESCC(C)(C)CCC(CO)N(C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C13H29NO3S/c1-12(2,3)9-8-11(10-15)14(13(4,5)6)18(7,16)17/h11,15H,8-10H2,1-7H3
InChIKeyUIBNPKJDLYTSEZ-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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Related Compounds

N-tert-butyl-N-[1-(3,3-dimethylbutan-2-yloxy)-4-oxopentan-2-yl]methanesulfonamide
CID 89118236
2,5,5-trimethylhexan-1-ol
CID 3020914
N-(3,3-dimethylbutyl)-N-(2-hydroxyethyl)methanesulfonamide
CID 20793028
N-[(2R)-1-hydroxybutan-2-yl]-N-methylmethanesulfonamide
CID 146435596
3-(hydroxymethyl)-6,6-dimethylheptanoic acid
CID 157483134
2-(4,4-dimethylpentyl)-2-(hydroxymethyl)propane-1,3-diol
CID 141028756
5,5-dimethyl-2-propan-2-ylhexan-1-ol
CID 66057517
N-(1-hydroxy-2,3-dimethylbutan-2-yl)-N-methylmethanesulfonamide
CID 156566666
sulfuric acid;2,2,6,6-tetramethylheptane
CID 175200152
2,2,8,8-tetramethylnonan-5-ol
CID 19931306
2,6,6-trimethylheptan-3-ol
CID 20577986
(4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one
CID 153306668

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide?
The IUPAC name of N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide (CID 88980840) is N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide is CC(C)(C)CCC(CO)N(C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide?
The InChIKey is UIBNPKJDLYTSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-12(2,3)9-8-11(10-15)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-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide?
N-tert-butyl-N-(1-hydroxy-5,5-dimethylhexan-2-yl)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-(1-hydroxy-5,5-dimethylhexan-2-yl)methanesulfonamide is sourced from PubChem (CID 88980840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).