N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine

C17H37NO4S2 — CID 157196691

IUPACN-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine
SMILESC=S(C)(=O)N(CC(CCS(C)(=O)=O)OC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H37NO4S2/c1-14(16(2,3)4)22-15(11-12-24(10,20)21)13-18(17(5,6)7)23(8,9)19/h14-15H,8,11-13H2,1-7,9-10H3
InChIKeySTHWJIVLHCQSKI-UHFFFAOYSA-N
MW383.62 g/mol
LogP2.60
Rot. Bonds8

About N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine

N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine (PubChem CID 157196691) has the molecular formula C17H37NO4S2 and a molecular weight of 383.62 g/mol. Its IUPAC name is N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine
PubChem CID157196691
Molecular FormulaC17H37NO4S2
Molecular Weight383.62 g/mol
Exact Mass383.22
IUPAC NameN-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine
SMILESC=S(C)(=O)N(CC(CCS(C)(=O)=O)OC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H37NO4S2/c1-14(16(2,3)4)22-15(11-12-24(10,20)21)13-18(17(5,6)7)23(8,9)19/h14-15H,8,11-13H2,1-7,9-10H3
InChIKeySTHWJIVLHCQSKI-UHFFFAOYSA-N
XLogP2.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine
CID 157332731
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
CID 88980591
3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one
CID 157332734
[(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(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] (2S)-2-amino-3-methoxypropanoate
CID 88980625
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(methylamino)acetate
CID 88980896
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-(dimethylamino)acetate;hydrochloride
CID 158595512
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-(oxan-4-yloxy)propyl]methanesulfonamide
CID 70799455

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine (CID 157196691) is N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine is C=S(C)(=O)N(CC(CCS(C)(=O)=O)OC(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is STHWJIVLHCQSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO4S2/c1-14(16(2,3)4)22-15(11-12-24(10,20)21)13-18(17(5,6)7)23(8,9)19/h14-15H,8,11-13H2,1-7,9-10H3.
What are the key properties of N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine?
N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 383.62 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 157196691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).