ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate

C28H35ClF2N4O7S2 — CID 176600511

About ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate

ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 176600511) has the molecular formula C28H35ClF2N4O7S2 and a molecular weight of 677.19 g/mol. Its IUPAC name is ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate
• PubChem CID: 176600511
• Molecular Formula: C28H35ClF2N4O7S2
• Molecular Weight: 677.19 g/mol
• Exact Mass: 676.16
• IUPAC Name: ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate
• SMILES: CCOC(=O)C12CCC(CN(S(=O)(=O)CCN3CCN(C)CC3)C1)N2S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C28H35ClF2N4O7S2/c1-3-41-27(36)28-9-8-21(18-34(19-28)43(37,38)15-14-33-12-10-32(2)11-13-33)35(28)44(39,40)23-16-24(30)26(25(31)17-23)42-22-6-4-20(29)5-7-22/h4-7,16-17,21H,3,8-15,18-19H2,1-2H3
• InChIKey: NOWFNFZKERHANP-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 116.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.19
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate?

The IUPAC name of ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate (CID 176600511) is ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate.

What is the SMILES notation for ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate?

The canonical SMILES for ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate is CCOC(=O)C12CCC(CN(S(=O)(=O)CCN3CCN(C)CC3)C1)N2S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.

What is the InChIKey of ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate?

The InChIKey is NOWFNFZKERHANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF2N4O7S2/c1-3-41-27(36)28-9-8-21(18-34(19-28)43(37,38)15-14-33-12-10-32(2)11-13-33)35(28)44(39,40)23-16-24(30)26(25(31)17-23)42-22-6-4-20(29)5-7-22/h4-7,16-17,21H,3,8-15,18-19H2,1-2H3.

What are the key properties of ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate?

ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 677.19 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 176600511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).