N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C20H19ClFN3O4S — CID 46517438

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c2ccc(F)cc2N1
InChIInChI=1S/C20H19ClFN3O4S/c21-16-6-4-13(10-18(16)30(28,29)25-7-1-2-8-25)23-20(27)15-11-19(26)24-17-9-12(22)3-5-14(15)17/h3-6,9-10,15H,1-2,7-8,11H2,(H,23,27)(H,24,26)
InChIKeyRHJBATPJXHREDU-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.33
Rot. Bonds4

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 46517438) has the molecular formula C20H19ClFN3O4S and a molecular weight of 451.91 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID46517438
Molecular FormulaC20H19ClFN3O4S
Molecular Weight451.91 g/mol
Exact Mass451.08
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c2ccc(F)cc2N1
InChIInChI=1S/C20H19ClFN3O4S/c21-16-6-4-13(10-18(16)30(28,29)25-7-1-2-8-25)23-20(27)15-11-19(26)24-17-9-12(22)3-5-14(15)17/h3-6,9-10,15H,1-2,7-8,11H2,(H,23,27)(H,24,26)
InChIKeyRHJBATPJXHREDU-UHFFFAOYSA-N
XLogP3.33
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 26115790
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 42934404
N-[3-(tert-butylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46535272
7-fluoro-N-[4-(2-hydroxyethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 110922966
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974405
(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
N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 87006911
1-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 97311297
7-fluoro-2-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 24606225
7-fluoro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 16597442

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 46517438) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is O=C1CC(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c2ccc(F)cc2N1.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is RHJBATPJXHREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4S/c21-16-6-4-13(10-18(16)30(28,29)25-7-1-2-8-25)23-20(27)15-11-19(26)24-17-9-12(22)3-5-14(15)17/h3-6,9-10,15H,1-2,7-8,11H2,(H,23,27)(H,24,26).
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 46517438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).