N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide

C16H35NO3S2 — CID 88980591

IUPACN-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
SMILESC=S(C)C[C@H](CN(C(C)(C)C)S(C)(=O)=O)O[C@@H](C)C(C)(C)C
InChIInChI=1S/C16H35NO3S2/c1-13(15(2,3)4)20-14(12-21(8)9)11-17(16(5,6)7)22(10,18)19/h13-14H,8,11-12H2,1-7,9-10H3/t13-,14-,21?/m0/s1
InChIKeyYDPDKBCPYVHWFG-CFMHULJUSA-N
MW353.59 g/mol
LogP3.20
Rot. Bonds7

About N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide

N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide (PubChem CID 88980591) has the molecular formula C16H35NO3S2 and a molecular weight of 353.59 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
PubChem CID88980591
Molecular FormulaC16H35NO3S2
Molecular Weight353.59 g/mol
Exact Mass353.21
IUPAC NameN-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
SMILESC=S(C)C[C@H](CN(C(C)(C)C)S(C)(=O)=O)O[C@@H](C)C(C)(C)C
InChIInChI=1S/C16H35NO3S2/c1-13(15(2,3)4)20-14(12-21(8)9)11-17(16(5,6)7)22(10,18)19/h13-14H,8,11-12H2,1-7,9-10H3/t13-,14-,21?/m0/s1
InChIKeyYDPDKBCPYVHWFG-CFMHULJUSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
CID 88980989
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2-methoxyethoxy)propyl]methanesulfonamide
CID 88980982
(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol
CID 157332725
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2H-tetrazol-5-yl)propyl]methanesulfonamide
CID 70938629
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(methylamino)acetate
CID 88980896
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine
CID 157332731
N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine
CID 157196691
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate
CID 88980625
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-(oxan-4-yloxy)propyl]methanesulfonamide
CID 70799455
N-tert-butyl-N-[(2S)-2-(3,3-dimethylbutan-2-yloxy)-3-[(3R)-oxolan-3-yl]oxypropyl]methanesulfonamide
CID 70800089

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide (CID 88980591) is N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide is C=S(C)C[C@H](CN(C(C)(C)C)S(C)(=O)=O)O[C@@H](C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide?
The InChIKey is YDPDKBCPYVHWFG-CFMHULJUSA-N. The full InChI is InChI=1S/C16H35NO3S2/c1-13(15(2,3)4)20-14(12-21(8)9)11-17(16(5,6)7)22(10,18)19/h13-14H,8,11-12H2,1-7,9-10H3/t13-,14-,21?/m0/s1.
What are the key properties of N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide?
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide has a molecular weight of 353.59 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide is sourced from PubChem (CID 88980591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).