(E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide

C15H21NO2S — CID 134920692

IUPAC(E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide
SMILESC/C=C/C(=O)N([S@@](=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C15H21NO2S/c1-6-7-14(17)16(15(3,4)5)19(18)13-10-8-12(2)9-11-13/h6-11H,1-5H3/b7-6+/t19-/m0/s1
InChIKeyREKPUBBAGGBEHO-GHOSXJJBSA-N
MW279.41 g/mol
LogP3.22
Rot. Bonds3

About (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide

(E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide (PubChem CID 134920692) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide
PubChem CID134920692
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide
SMILESC/C=C/C(=O)N([S@@](=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C15H21NO2S/c1-6-7-14(17)16(15(3,4)5)19(18)13-10-8-12(2)9-11-13/h6-11H,1-5H3/b7-6+/t19-/m0/s1
InChIKeyREKPUBBAGGBEHO-GHOSXJJBSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide (CID 134920692) is (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide is C/C=C/C(=O)N([S@@](=O)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide?
The InChIKey is REKPUBBAGGBEHO-GHOSXJJBSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-6-7-14(17)16(15(3,4)5)19(18)13-10-8-12(2)9-11-13/h6-11H,1-5H3/b7-6+/t19-/m0/s1.
What are the key properties of (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide?
(E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide has a molecular weight of 279.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]but-2-enamide is sourced from PubChem (CID 134920692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).