3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid

C19H20N2O5S — CID 154743631

IUPAC3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid
SMILESCC(=O)NC1Cc2ccccc2N(S(=O)(=O)c2cccc(C(=O)O)c2C)C1
InChIInChI=1S/C19H20N2O5S/c1-12-16(19(23)24)7-5-9-18(12)27(25,26)21-11-15(20-13(2)22)10-14-6-3-4-8-17(14)21/h3-9,15H,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyJTAZEIMHVZDMBY-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.95
Rot. Bonds4

About 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid

3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid (PubChem CID 154743631) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid
PubChem CID154743631
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid
SMILESCC(=O)NC1Cc2ccccc2N(S(=O)(=O)c2cccc(C(=O)O)c2C)C1
InChIInChI=1S/C19H20N2O5S/c1-12-16(19(23)24)7-5-9-18(12)27(25,26)21-11-15(20-13(2)22)10-14-6-3-4-8-17(14)21/h3-9,15H,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyJTAZEIMHVZDMBY-UHFFFAOYSA-N
XLogP1.95
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid (CID 154743631) is 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid is CC(=O)NC1Cc2ccccc2N(S(=O)(=O)c2cccc(C(=O)O)c2C)C1.
What is the InChIKey of 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid?
The InChIKey is JTAZEIMHVZDMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-12-16(19(23)24)7-5-9-18(12)27(25,26)21-11-15(20-13(2)22)10-14-6-3-4-8-17(14)21/h3-9,15H,10-11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid?
3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid has a molecular weight of 388.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methylbenzoic acid is sourced from PubChem (CID 154743631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).