N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide

C23H21FN2O3S2 — CID 1162225

IUPACN-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)cc12
InChIInChI=1S/C23H21FN2O3S2/c1-15-9-10-16(2)22-19(15)12-17(23(27)25-22)13-26(14-18-6-5-11-30-18)31(28,29)21-8-4-3-7-20(21)24/h3-12H,13-14H2,1-2H3,(H,25,27)
InChIKeyHYVWBVPIDMMFPD-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.74
Rot. Bonds6

About N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide

N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 1162225) has the molecular formula C23H21FN2O3S2 and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID1162225
Molecular FormulaC23H21FN2O3S2
Molecular Weight456.56 g/mol
Exact Mass456.10
IUPAC NameN-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)cc12
InChIInChI=1S/C23H21FN2O3S2/c1-15-9-10-16(2)22-19(15)12-17(23(27)25-22)13-26(14-18-6-5-11-30-18)31(28,29)21-8-4-3-7-20(21)24/h3-12H,13-14H2,1-2H3,(H,25,27)
InChIKeyHYVWBVPIDMMFPD-UHFFFAOYSA-N
XLogP4.74
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 1162225) is N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)cc12.
What is the InChIKey of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is HYVWBVPIDMMFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S2/c1-15-9-10-16(2)22-19(15)12-17(23(27)25-22)13-26(14-18-6-5-11-30-18)31(28,29)21-8-4-3-7-20(21)24/h3-12H,13-14H2,1-2H3,(H,25,27).
What are the key properties of N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
N-[(5,8-dimethyl-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 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 1162225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).