N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide

C24H31N3O5S — CID 146341265

IUPACN-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide
SMILESC=C(OC)/C(=C\C(=C)c1ccc2c(c1)N(C(=O)C1CCC1)CC(C)N2C(C)=O)NS(C)(=O)=O
InChIInChI=1S/C24H31N3O5S/c1-15(12-21(17(3)32-5)25-33(6,30)31)20-10-11-22-23(13-20)26(24(29)19-8-7-9-19)14-16(2)27(22)18(4)28/h10-13,16,19,25H,1,3,7-9,14H2,2,4-6H3/b21-12+
InChIKeyGZIOZKGAABGQDN-CIAFOILYSA-N
MW473.60 g/mol
LogP3.18
Rot. Bonds7

About N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide

N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide (PubChem CID 146341265) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide
PubChem CID146341265
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC NameN-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide
SMILESC=C(OC)/C(=C\C(=C)c1ccc2c(c1)N(C(=O)C1CCC1)CC(C)N2C(C)=O)NS(C)(=O)=O
InChIInChI=1S/C24H31N3O5S/c1-15(12-21(17(3)32-5)25-33(6,30)31)20-10-11-22-23(13-20)26(24(29)19-8-7-9-19)14-16(2)27(22)18(4)28/h10-13,16,19,25H,1,3,7-9,14H2,2,4-6H3/b21-12+
InChIKeyGZIOZKGAABGQDN-CIAFOILYSA-N
XLogP3.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123759905
N-[5-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 118079729
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
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
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123310825
N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079245
1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123379105
propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 146340876
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123773116

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide?
The IUPAC name of N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide (CID 146341265) is N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide is C=C(OC)/C(=C\C(=C)c1ccc2c(c1)N(C(=O)C1CCC1)CC(C)N2C(C)=O)NS(C)(=O)=O.
What is the InChIKey of N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide?
The InChIKey is GZIOZKGAABGQDN-CIAFOILYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-15(12-21(17(3)32-5)25-33(6,30)31)20-10-11-22-23(13-20)26(24(29)19-8-7-9-19)14-16(2)27(22)18(4)28/h10-13,16,19,25H,1,3,7-9,14H2,2,4-6H3/b21-12+.
What are the key properties of N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide?
N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide is sourced from PubChem (CID 146341265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).