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

C24H29N3O4S — CID 118079245

IUPACN-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2ccc3c(c2)N(C(=O)C2CCC2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C24H29N3O4S/c1-4-32(30,31)25-21-10-6-9-19(13-21)20-11-12-22-23(14-20)26(24(29)18-7-5-8-18)15-16(2)27(22)17(3)28/h6,9-14,16,18,25H,4-5,7-8,15H2,1-3H3/t16-/m0/s1
InChIKeyQRNJSHRMUMNPMZ-INIZCTEOSA-N
MW455.58 g/mol
LogP4.00
Rot. Bonds5

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

N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide (PubChem CID 118079245) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
PubChem CID118079245
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2ccc3c(c2)N(C(=O)C2CCC2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C24H29N3O4S/c1-4-32(30,31)25-21-10-6-9-19(13-21)20-11-12-22-23(14-20)26(24(29)18-7-5-8-18)15-16(2)27(22)17(3)28/h6,9-14,16,18,25H,4-5,7-8,15H2,1-3H3/t16-/m0/s1
InChIKeyQRNJSHRMUMNPMZ-INIZCTEOSA-N
XLogP4.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571
1-[4-(cyclobutanecarbonyl)-6-(4-ethylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123432990
1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123379105
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123759905
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080315
ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317956
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
ethyl 4-acetyl-7-[3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123310868
N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 146226544
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123773116
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide (CID 118079245) is N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-c2ccc3c(c2)N(C(=O)C2CCC2)C[C@H](C)N3C(C)=O)c1.
What is the InChIKey of N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide?
The InChIKey is QRNJSHRMUMNPMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-32(30,31)25-21-10-6-9-19(13-21)20-11-12-22-23(14-20)26(24(29)18-7-5-8-18)15-16(2)27(22)17(3)28/h6,9-14,16,18,25H,4-5,7-8,15H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide?
N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 118079245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).