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

C19H19NO4S — CID 1347479

IUPAC(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H19NO4S/c1-14-8-9-15(10-11-19(21)22)13-18(14)25(23,24)20-12-4-6-16-5-2-3-7-17(16)20/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22)/b11-10+
InChIKeyNHWNIGYPDKEQFP-ZHACJKMWSA-N
MW357.43 g/mol
LogP3.23
Rot. Bonds4

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

(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid (PubChem CID 1347479) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid
PubChem CID1347479
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H19NO4S/c1-14-8-9-15(10-11-19(21)22)13-18(14)25(23,24)20-12-4-6-16-5-2-3-7-17(16)20/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22)/b11-10+
InChIKeyNHWNIGYPDKEQFP-ZHACJKMWSA-N
XLogP3.23
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 ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid (CID 1347479) is (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is NHWNIGYPDKEQFP-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-14-8-9-15(10-11-19(21)22)13-18(14)25(23,24)20-12-4-6-16-5-2-3-7-17(16)20/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22)/b11-10+.
What are the key properties of (E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 357.43 g/mol, XLogP of 3.23, 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-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 1347479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).