N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide

C15H33NO4S2 — CID 118241803

IUPACN-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide
SMILESCCC(CC(C)(C)C(CN(C)S(C)(=O)=O)OC(C)C)[S@](C)=O
InChIInChI=1S/C15H33NO4S2/c1-9-13(21(7)17)10-15(4,5)14(20-12(2)3)11-16(6)22(8,18)19/h12-14H,9-11H2,1-8H3/t13?,14?,21-/m0/s1
InChIKeyIBJMIYFFKAKNEH-ABNGFUMUSA-N
MW355.57 g/mol
LogP2.24
Rot. Bonds10

About N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide

N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide (PubChem CID 118241803) has the molecular formula C15H33NO4S2 and a molecular weight of 355.57 g/mol. Its IUPAC name is N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide
PubChem CID118241803
Molecular FormulaC15H33NO4S2
Molecular Weight355.57 g/mol
Exact Mass355.19
IUPAC NameN-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide
SMILESCCC(CC(C)(C)C(CN(C)S(C)(=O)=O)OC(C)C)[S@](C)=O
InChIInChI=1S/C15H33NO4S2/c1-9-13(21(7)17)10-15(4,5)14(20-12(2)3)11-16(6)22(8,18)19/h12-14H,9-11H2,1-8H3/t13?,14?,21-/m0/s1
InChIKeyIBJMIYFFKAKNEH-ABNGFUMUSA-N
XLogP2.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,3-dimethyl-4-[(S)-methylsulfinyl]-2-propan-2-yloxybutyl]-N-methylmethanesulfonamide
CID 118241749
N-(2-ethoxy-3,3-dimethyl-4-methylsulfinylbutyl)-N-methylmethanesulfonamide
CID 118241759
N-[3,3-dimethyl-2-propan-2-yloxy-5-(2H-tetrazol-5-yl)heptyl]-N-ethylmethanesulfonamide
CID 118241855
N-[2-(3,3-dimethylbutan-2-yloxy)-2-methoxyethyl]-N-methylmethanesulfonamide
CID 88991732
5-butan-2-yloxy-2-ethyl-N,N,4,4-tetramethyl-6-[methylsulfonyl(propan-2-yl)amino]hexanamide
CID 118241926
N-[3,3-dimethyl-4-[(R)-methylsulfinyl]-2-propan-2-yloxybutyl]methanesulfonamide
CID 118241784
N-(2-fluoropropyl)-N-methylmethanesulfonamide
CID 142548580
[(2S)-2-[(2S)-3,3-dimethylpentan-2-yl]oxy-3-[methyl(methylsulfonyl)amino]propyl] 2-(dimethylamino)acetate
CID 118241677
N-tert-butyl-1-[methyl(methylsulfonyl)amino]propane-2-sulfonamide
CID 118241937
N-(2-chloro-3-methoxypropyl)-N-methylmethanesulfonamide
CID 63400618
N-[5-[[di(propan-2-yl)amino]methyl]-3-methylheptan-3-yl]-N-methylmethanesulfonamide
CID 121274624
[(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate
CID 89118508

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide (CID 118241803) is N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide is CCC(CC(C)(C)C(CN(C)S(C)(=O)=O)OC(C)C)[S@](C)=O.
What is the InChIKey of N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide?
The InChIKey is IBJMIYFFKAKNEH-ABNGFUMUSA-N. The full InChI is InChI=1S/C15H33NO4S2/c1-9-13(21(7)17)10-15(4,5)14(20-12(2)3)11-16(6)22(8,18)19/h12-14H,9-11H2,1-8H3/t13?,14?,21-/m0/s1.
What are the key properties of N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide?
N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide has a molecular weight of 355.57 g/mol, XLogP of 2.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-5-[(S)-methylsulfinyl]-2-propan-2-yloxyheptyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118241803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).