N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide

C14H31NO3S — CID 88980845

IUPACN-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide
SMILESCC(CC(CO)N(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H31NO3S/c1-11(13(2,3)4)9-12(10-16)15(14(5,6)7)19(8,17)18/h11-12,16H,9-10H2,1-8H3
InChIKeyGISPKMKTGIDDAC-UHFFFAOYSA-N
MW293.47 g/mol
LogP2.48
Rot. Bonds5

About N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide

N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide (PubChem CID 88980845) has the molecular formula C14H31NO3S and a molecular weight of 293.47 g/mol. Its IUPAC name is N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide
PubChem CID88980845
Molecular FormulaC14H31NO3S
Molecular Weight293.47 g/mol
Exact Mass293.20
IUPAC NameN-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide
SMILESCC(CC(CO)N(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C14H31NO3S/c1-11(13(2,3)4)9-12(10-16)15(14(5,6)7)19(8,17)18/h11-12,16H,9-10H2,1-8H3
InChIKeyGISPKMKTGIDDAC-UHFFFAOYSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 52.48
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-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide?
The IUPAC name of N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide (CID 88980845) is N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide is CC(CC(CO)N(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide?
The InChIKey is GISPKMKTGIDDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO3S/c1-11(13(2,3)4)9-12(10-16)15(14(5,6)7)19(8,17)18/h11-12,16H,9-10H2,1-8H3.
What are the key properties of N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide?
N-tert-butyl-N-(1-hydroxy-4,5,5-trimethylhexan-2-yl)methanesulfonamide has a molecular weight of 293.47 g/mol, XLogP of 2.48, 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-4,5,5-trimethylhexan-2-yl)methanesulfonamide is sourced from PubChem (CID 88980845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).