6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid

C21H21N3O4S — CID 3969586

IUPAC6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H21N3O4S/c25-21(26)17-14-20(19-7-3-4-10-22-19)23-18-9-8-15(13-16(17)18)29(27,28)24-11-5-1-2-6-12-24/h3-4,7-10,13-14H,1-2,5-6,11-12H2,(H,25,26)
InChIKeyCVEGCVUPIHGOGY-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.56
Rot. Bonds4

About 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid

6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid (PubChem CID 3969586) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid
PubChem CID3969586
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIInChI=1S/C21H21N3O4S/c25-21(26)17-14-20(19-7-3-4-10-22-19)23-18-9-8-15(13-16(17)18)29(27,28)24-11-5-1-2-6-12-24/h3-4,7-10,13-14H,1-2,5-6,11-12H2,(H,25,26)
InChIKeyCVEGCVUPIHGOGY-UHFFFAOYSA-N
XLogP3.56
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 70343200
azepan-1-yl-(6-morpholin-4-ylsulfonyl-2-pyridin-2-ylquinolin-4-yl)methanone
CID 3580966
6-pyrrolidin-1-ylsulfonyl-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 3509609
2-(furan-2-yl)-6-pyrrolidin-1-ylsulfonylquinoline-4-carboxylic acid
CID 3494841
2-(2-methoxy-5-methylphenyl)-6-piperidin-1-ylsulfonylquinoline-4-carboxylic acid
CID 4024988
N-(3-methylbutyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 20968613
piperidin-1-yl-(2-pyridin-2-ylquinolin-4-yl)methanone
CID 13336341
6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 5123475
6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 20968612
7-pyridin-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 17486419
3-(4-piperidin-1-ylsulfonylphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53075259
2-(3-chlorophenyl)-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 3618004

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid (CID 3969586) is 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCCCCC3)cc12.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid?
The InChIKey is CVEGCVUPIHGOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-21(26)17-14-20(19-7-3-4-10-22-19)23-18-9-8-15(13-16(17)18)29(27,28)24-11-5-1-2-6-12-24/h3-4,7-10,13-14H,1-2,5-6,11-12H2,(H,25,26).
What are the key properties of 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid?
6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 3969586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).