N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane

C17H43NO4S2 — CID 161033383

IUPACN-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane
SMILESC.C.C.CC(C)(C)CC(CN(C(C)(C)C)S(C)(=O)=O)CS(C)(=O)=O
InChIInChI=1S/C14H31NO4S2.3CH4/c1-13(2,3)9-12(11-20(7,16)17)10-15(14(4,5)6)21(8,18)19;;;/h12H,9-11H2,1-8H3;3*1H4
InChIKeyTZXRJHKBIVQALZ-UHFFFAOYSA-N
MW389.67 g/mol
LogP4.05
Rot. Bonds6

About N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane

N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane (PubChem CID 161033383) has the molecular formula C17H43NO4S2 and a molecular weight of 389.67 g/mol. Its IUPAC name is N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane.

Molecular Properties

Compound NameN-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane
PubChem CID161033383
Molecular FormulaC17H43NO4S2
Molecular Weight389.67 g/mol
Exact Mass389.26
IUPAC NameN-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane
SMILESC.C.C.CC(C)(C)CC(CN(C(C)(C)C)S(C)(=O)=O)CS(C)(=O)=O
InChIInChI=1S/C14H31NO4S2.3CH4/c1-13(2,3)9-12(11-20(7,16)17)10-15(14(4,5)6)21(8,18)19;;;/h12H,9-11H2,1-8H3;3*1H4
InChIKeyTZXRJHKBIVQALZ-UHFFFAOYSA-N
XLogP4.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-2-(methylsulfonylmethyl)pentan-1-amine
CID 117241821
N-tert-butyl-N-ethylmethanesulfonamide
CID 58540473
N-tert-butyl-N-(2,3,3-trimethylbutylsulfonylmethyl)methanesulfonamide;methane
CID 160795103
N-tert-butyl-N-(2,2,4,4-tetramethylpentyl)methanesulfonamide
CID 88980763
N-tert-butyl-N-[(2-tert-butylcyclopropyl)methyl]methanesulfonamide;methane
CID 159631086
N-tert-butyl-N-[2-(1-fluoro-3,3-dimethylbutan-2-yl)oxyethyl]methanesulfonamide
CID 88980561
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
N-tert-butyl-N-[(2-tert-butylcyclopropyl)methyl]methanesulfonamide
CID 70799705
[5,5-dimethyl-3-(methylsulfonylmethyl)-2-oxohexyl]-trimethylazanium
CID 91478019
N-tert-butyl-N-[[(1R,2R)-2-tert-butyl-1-methylcyclopropyl]methyl]methanesulfonamide;methane
CID 159564293
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
CID 88980591
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
CID 88980989

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane?
The IUPAC name of N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane (CID 161033383) is N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane.
What is the SMILES notation for N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane?
The canonical SMILES for N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane is C.C.C.CC(C)(C)CC(CN(C(C)(C)C)S(C)(=O)=O)CS(C)(=O)=O.
What is the InChIKey of N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane?
The InChIKey is TZXRJHKBIVQALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO4S2.3CH4/c1-13(2,3)9-12(11-20(7,16)17)10-15(14(4,5)6)21(8,18)19;;;/h12H,9-11H2,1-8H3;3*1H4.
What are the key properties of N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane?
N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane has a molecular weight of 389.67 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[4,4-dimethyl-2-(methylsulfonylmethyl)pentyl]methanesulfonamide;methane is sourced from PubChem (CID 161033383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).