tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane

C27H43NO4S2 — CID 159080163

IUPACtert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane
SMILESC.C.CC.CC(C)(C)S(=O)(=O)c1cccc2cnccc12.CC(C)(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO2S.C10H14O2S.C2H6.2CH4/c1-13(2,3)17(15,16)12-6-4-5-10-9-14-8-7-11(10)12;1-10(2,3)13(11,12)9-7-5-4-6-8-9;1-2;;/h4-9H,1-3H3;4-8H,1-3H3;1-2H3;2*1H4
InChIKeyKATIKFYTVHMFLM-UHFFFAOYSA-N
MW509.78 g/mol
LogP7.36
Rot. Bonds2

About tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane

tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane (PubChem CID 159080163) has the molecular formula C27H43NO4S2 and a molecular weight of 509.78 g/mol. Its IUPAC name is tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane.

Molecular Properties

Compound Nametert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane
PubChem CID159080163
Molecular FormulaC27H43NO4S2
Molecular Weight509.78 g/mol
Exact Mass509.26
IUPAC Nametert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane
SMILESC.C.CC.CC(C)(C)S(=O)(=O)c1cccc2cnccc12.CC(C)(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO2S.C10H14O2S.C2H6.2CH4/c1-13(2,3)17(15,16)12-6-4-5-10-9-14-8-7-11(10)12;1-10(2,3)13(11,12)9-7-5-4-6-8-9;1-2;;/h4-9H,1-3H3;4-8H,1-3H3;1-2H3;2*1H4
InChIKeyKATIKFYTVHMFLM-UHFFFAOYSA-N
XLogP7.36
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
isoquinoline-5-sulfonamide;trihydrochloride
CID 140968257
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
CID 113271950
N-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274
N-methyl-N-pyridin-2-ylisoquinoline-5-sulfonamide
CID 23740061
N-(3-tert-butyl-1-methylpyrazol-5-yl)isoquinoline-5-sulfonamide
CID 25048684
N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide
CID 106169935
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
CID 175382534

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane?
The IUPAC name of tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane (CID 159080163) is tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane.
What is the SMILES notation for tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane?
The canonical SMILES for tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane is C.C.CC.CC(C)(C)S(=O)(=O)c1cccc2cnccc12.CC(C)(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane?
The InChIKey is KATIKFYTVHMFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S.C10H14O2S.C2H6.2CH4/c1-13(2,3)17(15,16)12-6-4-5-10-9-14-8-7-11(10)12;1-10(2,3)13(11,12)9-7-5-4-6-8-9;1-2;;/h4-9H,1-3H3;4-8H,1-3H3;1-2H3;2*1H4.
What are the key properties of tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane?
tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane has a molecular weight of 509.78 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfonylbenzene;5-tert-butylsulfonylisoquinoline;ethane;methane is sourced from PubChem (CID 159080163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).