tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate

C26H36N4O5S — CID 66863434

IUPACtert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOCCS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)OC(C)(C)C)c4ccccc43)cc2)CC1
InChIInChI=1S/C26H36N4O5S/c1-26(2,3)35-25(31)30-18-17-29(23-7-5-6-8-24(23)30)22-11-9-21(10-12-22)27-13-15-28(16-14-27)36(32,33)20-19-34-4/h5-12H,13-20H2,1-4H3
InChIKeyYTUFXGARQASKBR-UHFFFAOYSA-N
MW516.66 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 66863434) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID66863434
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Nametert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOCCS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)OC(C)(C)C)c4ccccc43)cc2)CC1
InChIInChI=1S/C26H36N4O5S/c1-26(2,3)35-25(31)30-18-17-29(23-7-5-6-8-24(23)30)22-11-9-21(10-12-22)27-13-15-28(16-14-27)36(32,33)20-19-34-4/h5-12H,13-20H2,1-4H3
InChIKeyYTUFXGARQASKBR-UHFFFAOYSA-N
XLogP3.68
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863191
4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 67994368
N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 58102042
tert-butyl 4-(5-piperazin-1-yl-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863782
tert-butyl 4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazine-1-carboxylate
CID 110605694
tert-butyl 4-(5-bromo-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863540
2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid
CID 58102040
tert-butyl (2R)-2-[[[4-(4-fluorophenyl)-2,3-dihydroquinoxaline-1-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 170439513
N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-methoxyethanesulfonamide
CID 110302048
tert-butyl 4-[(4-fluorophenyl)methyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 170439481
4-(2-methoxyethylsulfonyl)-N-phenylpiperazine-1-carboxamide
CID 110346706
4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 68735709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate (CID 66863434) is tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate is COCCS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)OC(C)(C)C)c4ccccc43)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is YTUFXGARQASKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-26(2,3)35-25(31)30-18-17-29(23-7-5-6-8-24(23)30)22-11-9-21(10-12-22)27-13-15-28(16-14-27)36(32,33)20-19-34-4/h5-12H,13-20H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 516.66 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 66863434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).