N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide

C12H26N2O4S2 — CID 75420687

IUPACN-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide
SMILESCC(C)C(NS(C)(=O)=O)C(=O)NCCS(=O)C(C)(C)C
InChIInChI=1S/C12H26N2O4S2/c1-9(2)10(14-20(6,17)18)11(15)13-7-8-19(16)12(3,4)5/h9-10,14H,7-8H2,1-6H3,(H,13,15)
InChIKeyHBVOCQXYUDDXGG-UHFFFAOYSA-N
MW326.48 g/mol
LogP0.22
Rot. Bonds7

About N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide

N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide (PubChem CID 75420687) has the molecular formula C12H26N2O4S2 and a molecular weight of 326.48 g/mol. Its IUPAC name is N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide
PubChem CID75420687
Molecular FormulaC12H26N2O4S2
Molecular Weight326.48 g/mol
Exact Mass326.13
IUPAC NameN-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide
SMILESCC(C)C(NS(C)(=O)=O)C(=O)NCCS(=O)C(C)(C)C
InChIInChI=1S/C12H26N2O4S2/c1-9(2)10(14-20(6,17)18)11(15)13-7-8-19(16)12(3,4)5/h9-10,14H,7-8H2,1-6H3,(H,13,15)
InChIKeyHBVOCQXYUDDXGG-UHFFFAOYSA-N
XLogP0.22
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-4-oxohexan-3-yl)methanesulfonamide
CID 89004516
ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
CID 102512584
4-acetyl-N-(2-tert-butylsulfinylethyl)-N'-methylpiperazine-1-carboximidamide
CID 119160235
(2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide
CID 166233026
(2R)-2-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]propanoic acid
CID 120526882
4-N-(2-tert-butylsulfinylethyl)benzene-1,4-dicarboxamide
CID 119129461
3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid
CID 115427332
ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate
CID 119035476
N-(1-hydroxy-4-methylpentan-2-yl)-2-(methanesulfonamido)-4-methylpentanamide
CID 61245348
(2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(methanesulfonamido)-4-methylpentanamide
CID 10781140
N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide
CID 22561355
methyl 2-(tert-butylsulfamoylamino)-3-methylbutanoate
CID 114811428

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide?
The IUPAC name of N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide (CID 75420687) is N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide.
What is the SMILES notation for N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide?
The canonical SMILES for N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide is CC(C)C(NS(C)(=O)=O)C(=O)NCCS(=O)C(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide?
The InChIKey is HBVOCQXYUDDXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S2/c1-9(2)10(14-20(6,17)18)11(15)13-7-8-19(16)12(3,4)5/h9-10,14H,7-8H2,1-6H3,(H,13,15).
What are the key properties of N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide?
N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide has a molecular weight of 326.48 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfinylethyl)-2-(methanesulfonamido)-3-methylbutanamide is sourced from PubChem (CID 75420687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).