N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C20H22FN3O4S — CID 46535272

IUPACN-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)c1
InChIInChI=1S/C20H22FN3O4S/c1-20(2,3)24-29(27,28)14-6-4-5-13(10-14)22-19(26)16-11-18(25)23-17-9-12(21)7-8-15(16)17/h4-10,16,24H,11H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyMZROOYNAGYGVLY-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.97
Rot. Bonds4

About N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 46535272) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID46535272
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC NameN-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)c1
InChIInChI=1S/C20H22FN3O4S/c1-20(2,3)24-29(27,28)14-6-4-5-13(10-14)22-19(26)16-11-18(25)23-17-9-12(21)7-8-15(16)17/h4-10,16,24H,11H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyMZROOYNAGYGVLY-UHFFFAOYSA-N
XLogP2.97
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylsulfanylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 166183509
(4S)-7-fluoro-2-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 25496338
N-[3-(tert-butylsulfamoyl)phenyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 51295136
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46517438
N-[3-(dimethylsulfamoyl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 42930654
7-fluoro-2-oxo-N-(3-pyrazin-2-yloxyphenyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 86929909
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18135411
7-fluoro-N-(2-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46517479
7-fluoro-N-[4-(2-hydroxyethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 110922966
4-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-4-methylpentanoic acid
CID 119203639
(4R)-7-fluoro-2-oxo-N-(4-pentylphenyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 26110571
(4S)-7-fluoro-2-oxo-N-(4-pentylphenyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 26110572

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 46535272) is N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)c1.
What is the InChIKey of N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is MZROOYNAGYGVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-20(2,3)24-29(27,28)14-6-4-5-13(10-14)22-19(26)16-11-18(25)23-17-9-12(21)7-8-15(16)17/h4-10,16,24H,11H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 46535272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).