4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide

C22H22FN3O4S — CID 24539720

IUPAC4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide
SMILESO=C(c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)N1CCCCCC1
InChIInChI=1S/C22H22FN3O4S/c23-15-5-7-16(8-6-15)25-31(29,30)17-9-10-20-18(13-17)19(14-21(27)24-20)22(28)26-11-3-1-2-4-12-26/h5-10,13-14,25H,1-4,11-12H2,(H,24,27)
InChIKeyAQACXJQXBLMZHS-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.48
Rot. Bonds4

About 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide

4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide (PubChem CID 24539720) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide
PubChem CID24539720
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide
SMILESO=C(c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)N1CCCCCC1
InChIInChI=1S/C22H22FN3O4S/c23-15-5-7-16(8-6-15)25-31(29,30)17-9-10-20-18(13-17)19(14-21(27)24-20)22(28)26-11-3-1-2-4-12-26/h5-10,13-14,25H,1-4,11-12H2,(H,24,27)
InChIKeyAQACXJQXBLMZHS-UHFFFAOYSA-N
XLogP3.48
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethylpiperidine-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide
CID 42908649
3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide
CID 31619015
4-(azocane-1-carbonyl)-7-fluoro-1H-quinolin-2-one
CID 71874791
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-[(4-fluorophenyl)sulfamoyl]-2-oxo-1H-quinoline-4-carboxamide
CID 155967753
3-(azepane-1-carbonyl)-N-(4-ethylphenyl)-4-oxo-1H-quinoline-6-sulfonamide
CID 15990627
6-[(4-fluorophenyl)sulfamoyl]-2-oxo-N-(3-phenylprop-2-ynyl)-1H-quinoline-4-carboxamide
CID 55510277
N-(3-ethoxypropyl)-6-[(4-fluorophenyl)sulfamoyl]-2-oxo-1H-quinoline-4-carboxamide
CID 24540685
N-(4-ethylphenyl)-4-oxo-3-(pyrrolidine-1-carbonyl)-1H-quinoline-6-sulfonamide
CID 6622035
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)-4-oxo-1H-quinoline-6-sulfonamide
CID 15990653
6-[(3-methylphenyl)sulfamoyl]-2-oxo-1H-quinoline-4-carboxylic acid
CID 2396440
3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668
1-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 56861198

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide (CID 24539720) is 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide is O=C(c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)N1CCCCCC1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide?
The InChIKey is AQACXJQXBLMZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c23-15-5-7-16(8-6-15)25-31(29,30)17-9-10-20-18(13-17)19(14-21(27)24-20)22(28)26-11-3-1-2-4-12-26/h5-10,13-14,25H,1-4,11-12H2,(H,24,27).
What are the key properties of 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide?
4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 443.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(4-fluorophenyl)-2-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 24539720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).