N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide

C20H19ClFN3O6S — CID 18698593

IUPACN-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(S(=O)(=O)NCC(O)CO)cc2c1=O
InChIInChI=1S/C20H19ClFN3O6S/c21-12-3-1-11(2-4-12)7-24-20(29)16-9-23-18-15(19(16)28)5-14(6-17(18)22)32(30,31)25-8-13(27)10-26/h1-6,9,13,25-27H,7-8,10H2,(H,23,28)(H,24,29)
InChIKeyYAKSCVMGDUDSQV-UHFFFAOYSA-N
MW483.91 g/mol
LogP0.88
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 18698593) has the molecular formula C20H19ClFN3O6S and a molecular weight of 483.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
PubChem CID18698593
Molecular FormulaC20H19ClFN3O6S
Molecular Weight483.91 g/mol
Exact Mass483.07
IUPAC NameN-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(S(=O)(=O)NCC(O)CO)cc2c1=O
InChIInChI=1S/C20H19ClFN3O6S/c21-12-3-1-11(2-4-12)7-24-20(29)16-9-23-18-15(19(16)28)5-14(6-17(18)22)32(30,31)25-8-13(27)10-26/h1-6,9,13,25-27H,7-8,10H2,(H,23,28)(H,24,29)
InChIKeyYAKSCVMGDUDSQV-UHFFFAOYSA-N
XLogP0.88
TPSA148.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide (CID 18698593) is N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1c[nH]c2c(F)cc(S(=O)(=O)NCC(O)CO)cc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is YAKSCVMGDUDSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O6S/c21-12-3-1-11(2-4-12)7-24-20(29)16-9-23-18-15(19(16)28)5-14(6-17(18)22)32(30,31)25-8-13(27)10-26/h1-6,9,13,25-27H,7-8,10H2,(H,23,28)(H,24,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 483.91 g/mol, XLogP of 0.88, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-(2,3-dihydroxypropylsulfamoyl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 18698593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).