N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane

C35H65N3O5S2 — CID 158900164

IUPACN-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane
SMILESC.C.C.CC(C)(C)NS(=O)(=O)c1ccccc1.CC1CCN(C(=O)C(C)(C)C)CC1.CN(C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H17NO2S.C11H21NO.C10H15NO2S.3CH4/c1-11(2,3)12(4)15(13,14)10-8-6-5-7-9-10;1-9-5-7-12(8-6-9)10(13)11(2,3)4;1-10(2,3)11-14(12,13)9-7-5-4-6-8-9;;;/h5-9H,1-4H3;9H,5-8H2,1-4H3;4-8,11H,1-3H3;3*1H4
InChIKeyJFIIEUQSVQTQCQ-UHFFFAOYSA-N
MW672.06 g/mol
LogP8.07
Rot. Bonds4

About N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane

N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane (PubChem CID 158900164) has the molecular formula C35H65N3O5S2 and a molecular weight of 672.06 g/mol. Its IUPAC name is N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane.

Molecular Properties

Compound NameN-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane
PubChem CID158900164
Molecular FormulaC35H65N3O5S2
Molecular Weight672.06 g/mol
Exact Mass671.44
IUPAC NameN-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane
SMILESC.C.C.CC(C)(C)NS(=O)(=O)c1ccccc1.CC1CCN(C(=O)C(C)(C)C)CC1.CN(C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H17NO2S.C11H21NO.C10H15NO2S.3CH4/c1-11(2,3)12(4)15(13,14)10-8-6-5-7-9-10;1-9-5-7-12(8-6-9)10(13)11(2,3)4;1-10(2,3)11-14(12,13)9-7-5-4-6-8-9;;;/h5-9H,1-4H3;9H,5-8H2,1-4H3;4-8,11H,1-3H3;3*1H4
InChIKeyJFIIEUQSVQTQCQ-UHFFFAOYSA-N
XLogP8.07
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.06
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane?
The IUPAC name of N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane (CID 158900164) is N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane.
What is the SMILES notation for N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane?
The canonical SMILES for N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane is C.C.C.CC(C)(C)NS(=O)(=O)c1ccccc1.CC1CCN(C(=O)C(C)(C)C)CC1.CN(C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane?
The InChIKey is JFIIEUQSVQTQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S.C11H21NO.C10H15NO2S.3CH4/c1-11(2,3)12(4)15(13,14)10-8-6-5-7-9-10;1-9-5-7-12(8-6-9)10(13)11(2,3)4;1-10(2,3)11-14(12,13)9-7-5-4-6-8-9;;;/h5-9H,1-4H3;9H,5-8H2,1-4H3;4-8,11H,1-3H3;3*1H4.
What are the key properties of N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane?
N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane has a molecular weight of 672.06 g/mol, XLogP of 8.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylbenzenesulfonamide;N-tert-butyl-N-methylbenzenesulfonamide;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;methane is sourced from PubChem (CID 158900164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).