N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide

C23H26FN3O4S — CID 118079109

IUPACN-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)c(F)c3)cc2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C23H26FN3O4S/c1-14-13-26(23(29)16-5-4-6-16)22-12-18(8-10-21(22)27(14)15(2)28)17-7-9-20(19(24)11-17)25-32(3,30)31/h7-12,14,16,25H,4-6,13H2,1-3H3/t14-/m0/s1
InChIKeyMZEXYRRBELPUDP-AWEZNQCLSA-N
MW459.54 g/mol
LogP3.75
Rot. Bonds4

About N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide

N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 118079109) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID118079109
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC NameN-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)c(F)c3)cc2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C23H26FN3O4S/c1-14-13-26(23(29)16-5-4-6-16)22-12-18(8-10-21(22)27(14)15(2)28)17-7-9-20(19(24)11-17)25-32(3,30)31/h7-12,14,16,25H,4-6,13H2,1-3H3/t14-/m0/s1
InChIKeyMZEXYRRBELPUDP-AWEZNQCLSA-N
XLogP3.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide (CID 118079109) is N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide is CC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)c(F)c3)cc2N(C(=O)C2CCC2)C[C@@H]1C.
What is the InChIKey of N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is MZEXYRRBELPUDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-14-13-26(23(29)16-5-4-6-16)22-12-18(8-10-21(22)27(14)15(2)28)17-7-9-20(19(24)11-17)25-32(3,30)31/h7-12,14,16,25H,4-6,13H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide?
N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 459.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 118079109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).