4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

C15H16N2O5S — CID 139013412

IUPAC4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESCOc1cccc2c1CCCN2S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C15H16N2O5S/c1-22-14-6-2-5-13-11(14)4-3-7-17(13)23(20,21)10-8-12(15(18)19)16-9-10/h2,5-6,8-9,16H,3-4,7H2,1H3,(H,18,19)
InChIKeySSMAUZGJSHJNKS-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.86
Rot. Bonds4

About 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 139013412) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
PubChem CID139013412
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
SMILESCOc1cccc2c1CCCN2S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C15H16N2O5S/c1-22-14-6-2-5-13-11(14)4-3-7-17(13)23(20,21)10-8-12(15(18)19)16-9-10/h2,5-6,8-9,16H,3-4,7H2,1H3,(H,18,19)
InChIKeySSMAUZGJSHJNKS-UHFFFAOYSA-N
XLogP1.86
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 99773671
1-(benzenesulfonyl)-5,7-dimethoxy-3,4-dihydro-2H-quinoline
CID 110671607
methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate
CID 31757296
4-(azetidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 43440229
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
1-(1H-pyrazol-4-ylsulfonyl)-3,4-dihydro-2H-quinolin-5-amine
CID 54880965
4-[(5-acetamido-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 167956524
4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 60952265
4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 114395612
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 29034568
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid (CID 139013412) is 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is COc1cccc2c1CCCN2S(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is SSMAUZGJSHJNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-22-14-6-2-5-13-11(14)4-3-7-17(13)23(20,21)10-8-12(15(18)19)16-9-10/h2,5-6,8-9,16H,3-4,7H2,1H3,(H,18,19).
What are the key properties of 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid?
4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 139013412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).