(E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane

C19H34N2O3S — CID 90947230

IUPAC(E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane
SMILESCC.CC.CN(c1ccccc1/C=C/C(=O)NS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C15H22N2O3S.2C2H6/c1-15(2,3)17(4)13-9-7-6-8-12(13)10-11-14(18)16-21(5,19)20;2*1-2/h6-11H,1-5H3,(H,16,18);2*1-2H3/b11-10+;;
InChIKeyHNMVFLMQLOOIBC-BGNBUWATSA-N
MW370.56 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane

(E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane (PubChem CID 90947230) has the molecular formula C19H34N2O3S and a molecular weight of 370.56 g/mol. Its IUPAC name is (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane
PubChem CID90947230
Molecular FormulaC19H34N2O3S
Molecular Weight370.56 g/mol
Exact Mass370.23
IUPAC Name(E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane
SMILESCC.CC.CN(c1ccccc1/C=C/C(=O)NS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C15H22N2O3S.2C2H6/c1-15(2,3)17(4)13-9-7-6-8-12(13)10-11-14(18)16-21(5,19)20;2*1-2/h6-11H,1-5H3,(H,16,18);2*1-2H3/b11-10+;;
InChIKeyHNMVFLMQLOOIBC-BGNBUWATSA-N
XLogP4.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747
2-methylpropane;(E)-N-methylsulfonyl-3-phenylprop-2-enamide;tungsten(2+)
CID 20660188
3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride
CID 57361561
3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid
CID 77073251
(E)-3-[2-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6058579
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
(E)-N-(2-methylsulfonylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 55534896
N-[[2-[tert-butyl(methyl)amino]phenyl]methyl]-N-methylacetamide
CID 130468385
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide
CID 122514212

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane?
The IUPAC name of (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane (CID 90947230) is (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane.
What is the SMILES notation for (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane?
The canonical SMILES for (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane is CC.CC.CN(c1ccccc1/C=C/C(=O)NS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane?
The InChIKey is HNMVFLMQLOOIBC-BGNBUWATSA-N. The full InChI is InChI=1S/C15H22N2O3S.2C2H6/c1-15(2,3)17(4)13-9-7-6-8-12(13)10-11-14(18)16-21(5,19)20;2*1-2/h6-11H,1-5H3,(H,16,18);2*1-2H3/b11-10+;;.
What are the key properties of (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane?
(E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane has a molecular weight of 370.56 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[tert-butyl(methyl)amino]phenyl]-N-methylsulfonylprop-2-enamide;ethane is sourced from PubChem (CID 90947230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).