N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide

C23H21FN2O3S2 — CID 1161880

IUPACN-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)cc2c1
InChIInChI=1S/C23H21FN2O3S2/c1-2-16-9-10-21-17(12-16)13-18(23(27)25-21)14-26(15-19-6-5-11-30-19)31(28,29)22-8-4-3-7-20(22)24/h3-13H,2,14-15H2,1H3,(H,25,27)
InChIKeyFTWOBXCNMGRNNQ-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.68
Rot. Bonds7

About N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide

N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 1161880) has the molecular formula C23H21FN2O3S2 and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID1161880
Molecular FormulaC23H21FN2O3S2
Molecular Weight456.56 g/mol
Exact Mass456.10
IUPAC NameN-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)cc2c1
InChIInChI=1S/C23H21FN2O3S2/c1-2-16-9-10-21-17(12-16)13-18(23(27)25-21)14-26(15-19-6-5-11-30-19)31(28,29)22-8-4-3-7-20(22)24/h3-13H,2,14-15H2,1H3,(H,25,27)
InChIKeyFTWOBXCNMGRNNQ-UHFFFAOYSA-N
XLogP4.68
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 1161880) is N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide is CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)cc2c1.
What is the InChIKey of N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is FTWOBXCNMGRNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S2/c1-2-16-9-10-21-17(12-16)13-18(23(27)25-21)14-26(15-19-6-5-11-30-19)31(28,29)22-8-4-3-7-20(22)24/h3-13H,2,14-15H2,1H3,(H,25,27).
What are the key properties of N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 456.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 1161880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).