ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

C24H28N4O6S — CID 46093687

IUPACethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1
InChIInChI=1S/C24H28N4O6S/c1-4-34-24(29)22-23(26-19-9-6-5-8-18(19)25-22)27-12-7-13-28(15-14-27)35(30,31)21-16-17(32-2)10-11-20(21)33-3/h5-6,8-11,16H,4,7,12-15H2,1-3H3
InChIKeyZJBOMPDJFRNOTO-UHFFFAOYSA-N
MW500.58 g/mol
LogP2.72
Rot. Bonds7

About ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093687) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
PubChem CID46093687
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC Nameethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1
InChIInChI=1S/C24H28N4O6S/c1-4-34-24(29)22-23(26-19-9-6-5-8-18(19)25-22)27-12-7-13-28(15-14-27)35(30,31)21-16-17(32-2)10-11-20(21)33-3/h5-6,8-11,16H,4,7,12-15H2,1-3H3
InChIKeyZJBOMPDJFRNOTO-UHFFFAOYSA-N
XLogP2.72
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093665
ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093772
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46093776
ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
CID 46093651
ethyl 3-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
CID 46093646
ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 92760525
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 42473952
ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50764980
N-(2,4-dimethoxyphenyl)-3-piperidin-1-ylquinoxaline-2-carboxamide
CID 46365183
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46092998

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (CID 46093687) is ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1.
What is the InChIKey of ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The InChIKey is ZJBOMPDJFRNOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-4-34-24(29)22-23(26-19-9-6-5-8-18(19)25-22)27-12-7-13-28(15-14-27)35(30,31)21-16-17(32-2)10-11-20(21)33-3/h5-6,8-11,16H,4,7,12-15H2,1-3H3.
What are the key properties of ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).