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

C22H24FN3O4S — CID 118079179

IUPACN-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)c(F)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H24FN3O4S/c1-13-12-25(22(28)15-4-5-15)21-11-17(7-9-20(21)26(13)14(2)27)16-6-8-19(18(23)10-16)24-31(3,29)30/h6-11,13,15,24H,4-5,12H2,1-3H3/t13-/m0/s1
InChIKeyHFEWFPZQFIXVKY-ZDUSSCGKSA-N
MW445.52 g/mol
LogP3.36
Rot. Bonds4

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

N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 118079179) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID118079179
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC NameN-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)c(F)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H24FN3O4S/c1-13-12-25(22(28)15-4-5-15)21-11-17(7-9-20(21)26(13)14(2)27)16-6-8-19(18(23)10-16)24-31(3,29)30/h6-11,13,15,24H,4-5,12H2,1-3H3/t13-/m0/s1
InChIKeyHFEWFPZQFIXVKY-ZDUSSCGKSA-N
XLogP3.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 118079729
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123759905
(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313098
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123893377
ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123219271
1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(2,2-dimethylpropylsulfonyl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 147478718
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080315
1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123249975

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide (CID 118079179) is N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-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)C2CC2)C[C@@H]1C.
What is the InChIKey of N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is HFEWFPZQFIXVKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-13-12-25(22(28)15-4-5-15)21-11-17(7-9-20(21)26(13)14(2)27)16-6-8-19(18(23)10-16)24-31(3,29)30/h6-11,13,15,24H,4-5,12H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide?
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 445.52 g/mol, XLogP of 3.36, 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-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 118079179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).