1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

C16H15NO4S — CID 126480885

IUPAC1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H15NO4S/c18-16(19)13-10-12-6-4-5-9-15(12)17(11-13)22(20,21)14-7-2-1-3-8-14/h1-9,13H,10-11H2,(H,18,19)
InChIKeyNABDTTIMVPANIP-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.14
Rot. Bonds3

About 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 126480885) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID126480885
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H15NO4S/c18-16(19)13-10-12-6-4-5-9-15(12)17(11-13)22(20,21)14-7-2-1-3-8-14/h1-9,13H,10-11H2,(H,18,19)
InChIKeyNABDTTIMVPANIP-UHFFFAOYSA-N
XLogP2.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 159380558
1-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126662522
(3R)-1-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-2H-quinoline-3-carboxamide
CID 52523014
1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480773
1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903130
1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902475
disodium;2,3-dihydro-1H-indene-2-carboxylic acid;hydride
CID 173251406
(3R)-1-(2-hydroxy-5-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline-3-carboxamide
CID 94815017
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid
CID 105455172
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
1-[4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 110415887

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 126480885) is 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2N(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is NABDTTIMVPANIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-16(19)13-10-12-6-4-5-9-15(12)17(11-13)22(20,21)14-7-2-1-3-8-14/h1-9,13H,10-11H2,(H,18,19).
What are the key properties of 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 126480885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).