(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid

C19H19NO4S — CID 5351087

IUPAC(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO4S/c1-14-6-7-15(8-9-19(21)22)12-18(14)25(23,24)20-11-10-16-4-2-3-5-17(16)13-20/h2-9,12H,10-11,13H2,1H3,(H,21,22)/b9-8+
InChIKeyGKWFXEJJCJIWKZ-CMDGGOBGSA-N
MW357.43 g/mol
LogP2.84
Rot. Bonds4

About (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid (PubChem CID 5351087) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid
PubChem CID5351087
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO4S/c1-14-6-7-15(8-9-19(21)22)12-18(14)25(23,24)20-11-10-16-4-2-3-5-17(16)13-20/h2-9,12H,10-11,13H2,1H3,(H,21,22)/b9-8+
InChIKeyGKWFXEJJCJIWKZ-CMDGGOBGSA-N
XLogP2.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.84
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

(E)-3-[4-Methyl-3-(piperidine-1-sulfonyl)-phenyl]-acrylic acid
CID 947653
(2S)-2-(4-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102704
(2Z)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1lambda6,2-benzothiazin-4-ylidene]acetic acid
CID 57399275
(2E)-3-[3-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid
CID 1347479
(E)-3-(3-((4-benzylpiperidin-1-yl)sulfonyl)-4-methylphenyl)acrylic acid
CID 1543495
ethyl (2Z)-2-[1,1-dioxo-2-(1-phenylethyl)-3H-1lambda6,2-benzothiazin-4-ylidene]acetate
CID 24819056
(2Z)-2-[1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-1lambda6,2-benzothiazin-4-ylidene]acetic acid
CID 57394061
(2Z)-2-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-ylidene]acetic acid
CID 57397604
(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167704
(2Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-ylidene]acetic acid
CID 57394060
2-[2-Methyl-5-(propan-2-yl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 753269
(2E)-2-[1,1-dioxo-2-[(2,4,5-trifluorophenyl)methyl]-3H-1lambda6,2-benzothiazin-4-ylidene]acetic acid
CID 139086768

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid (CID 5351087) is (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is GKWFXEJJCJIWKZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-14-6-7-15(8-9-19(21)22)12-18(14)25(23,24)20-11-10-16-4-2-3-5-17(16)13-20/h2-9,12H,10-11,13H2,1H3,(H,21,22)/b9-8+.
What are the key properties of (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 357.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 5351087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).