(E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide

C23H28N2O3S — CID 102281567

IUPAC(E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide
SMILESCCCCc1ccc2c(c1/C=C/C(N)=O)CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H28N2O3S/c1-3-4-5-18-8-9-19-16-25(15-14-22(19)21(18)12-13-23(24)26)29(27,28)20-10-6-17(2)7-11-20/h6-13H,3-5,14-16H2,1-2H3,(H2,24,26)/b13-12+
InChIKeyRDEZFJLMJVWBNU-OUKQBFOZSA-N
MW412.56 g/mol
LogP3.58
Rot. Bonds7

About (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide

(E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide (PubChem CID 102281567) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide
PubChem CID102281567
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide
SMILESCCCCc1ccc2c(c1/C=C/C(N)=O)CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H28N2O3S/c1-3-4-5-18-8-9-19-16-25(15-14-22(19)21(18)12-13-23(24)26)29(27,28)20-10-6-17(2)7-11-20/h6-13H,3-5,14-16H2,1-2H3,(H2,24,26)/b13-12+
InChIKeyRDEZFJLMJVWBNU-OUKQBFOZSA-N
XLogP3.58
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate
CID 25228754
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
CID 101081797
ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate
CID 140964357
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine
CID 122234258
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 11558345
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 11289669

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide (CID 102281567) is (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide is CCCCc1ccc2c(c1/C=C/C(N)=O)CCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide?
The InChIKey is RDEZFJLMJVWBNU-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-3-4-5-18-8-9-19-16-25(15-14-22(19)21(18)12-13-23(24)26)29(27,28)20-10-6-17(2)7-11-20/h6-13H,3-5,14-16H2,1-2H3,(H2,24,26)/b13-12+.
What are the key properties of (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide?
(E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide has a molecular weight of 412.56 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide is sourced from PubChem (CID 102281567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).