N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide

C9H21NO5S2 — CID 106353433

IUPACN-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H21NO5S2/c1-9(2,3)8(5-6-11)10-17(14,15)7-16(4,12)13/h8,10-11H,5-7H2,1-4H3
InChIKeyJLMWCMHYNNZAEM-UHFFFAOYSA-N
MW287.40 g/mol
LogP-0.29
Rot. Bonds6

About N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide

N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide (PubChem CID 106353433) has the molecular formula C9H21NO5S2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide
PubChem CID106353433
Molecular FormulaC9H21NO5S2
Molecular Weight287.40 g/mol
Exact Mass287.09
IUPAC NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C9H21NO5S2/c1-9(2,3)8(5-6-11)10-17(14,15)7-16(4,12)13/h8,10-11H,5-7H2,1-4H3
InChIKeyJLMWCMHYNNZAEM-UHFFFAOYSA-N
XLogP-0.29
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate
CID 106353436
ethyl 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]acetate
CID 113317141
2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833752
3-amino-5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348102
N-[(2S)-1-hydroxybutan-2-yl]-1-methylsulfonylmethanesulfonamide
CID 104981929
N-(1-hydroxybutan-2-yl)-1-methylsulfonylmethanesulfonamide
CID 82842449
2-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348107
(1-hydroxy-4,4-dimethylpentan-3-yl)carbamic acid
CID 87203972
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106353453
4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106353477
2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833824
3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 75431301

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide (CID 106353433) is N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide is CC(C)(C)C(CCO)NS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is JLMWCMHYNNZAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO5S2/c1-9(2,3)8(5-6-11)10-17(14,15)7-16(4,12)13/h8,10-11H,5-7H2,1-4H3.
What are the key properties of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide?
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 287.40 g/mol, XLogP of -0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 106353433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).