ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

C24H26Cl2N4O6S — CID 46093665

About ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093665) has the molecular formula C24H26Cl2N4O6S and a molecular weight of 569.47 g/mol. Its IUPAC name is ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
• PubChem CID: 46093665
• Molecular Formula: C24H26Cl2N4O6S
• Molecular Weight: 569.47 g/mol
• Exact Mass: 568.10
• IUPAC Name: ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
• SMILES: CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1
• InChI: InChI=1S/C24H26Cl2N4O6S/c1-4-36-24(31)22-23(28-19-14-17(26)16(25)13-18(19)27-22)29-8-5-9-30(11-10-29)37(32,33)21-12-15(34-2)6-7-20(21)35-3/h6-7,12-14H,4-5,8-11H2,1-3H3
• InChIKey: QIRPYTSMGFOTMF-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 111.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?

The IUPAC name of ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (CID 46093665) is ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

What is the SMILES notation for ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?

The canonical SMILES for ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1.

What is the InChIKey of ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?

The InChIKey is QIRPYTSMGFOTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O6S/c1-4-36-24(31)22-23(28-19-14-17(26)16(25)13-18(19)27-22)29-8-5-9-30(11-10-29)37(32,33)21-12-15(34-2)6-7-20(21)35-3/h6-7,12-14H,4-5,8-11H2,1-3H3.

What are the key properties of ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?

ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate has a molecular weight of 569.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).