1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C25H26N4O4S — CID 123773116

IUPAC1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(=O)(=O)n4cccn4)cc3)cc2N(C(=O)C2CCC2)CC1C
InChIInChI=1S/C25H26N4O4S/c1-17-16-27(25(31)20-5-3-6-20)24-15-21(9-12-23(24)29(17)18(2)30)19-7-10-22(11-8-19)34(32,33)28-14-4-13-26-28/h4,7-15,17,20H,3,5-6,16H2,1-2H3
InChIKeyFCVVUTWKUQQDCC-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.68
Rot. Bonds4

About 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123773116) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID123773116
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(=O)(=O)n4cccn4)cc3)cc2N(C(=O)C2CCC2)CC1C
InChIInChI=1S/C25H26N4O4S/c1-17-16-27(25(31)20-5-3-6-20)24-15-21(9-12-23(24)29(17)18(2)30)19-7-10-22(11-8-19)34(32,33)28-14-4-13-26-28/h4,7-15,17,20H,3,5-6,16H2,1-2H3
InChIKeyFCVVUTWKUQQDCC-UHFFFAOYSA-N
XLogP3.68
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[4-(cyclobutanecarbonyl)-6-(4-ethylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123432990
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123379105
1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(2,2-dimethylpropylsulfonyl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 147478718
N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079245
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123310825
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571
1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 163927436

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123773116) is 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(S(=O)(=O)n4cccn4)cc3)cc2N(C(=O)C2CCC2)CC1C.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is FCVVUTWKUQQDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-17-16-27(25(31)20-5-3-6-20)24-15-21(9-12-23(24)29(17)18(2)30)19-7-10-22(11-8-19)34(32,33)28-14-4-13-26-28/h4,7-15,17,20H,3,5-6,16H2,1-2H3.
What are the key properties of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 478.57 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123773116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).