2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate

C54H46Cl2F2N10O8S4 — CID 158741793

About 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate

2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate (PubChem CID 158741793) has the molecular formula C54H46Cl2F2N10O8S4 and a molecular weight of 1200.19 g/mol. Its IUPAC name is 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate
• PubChem CID: 158741793
• Molecular Formula: C54H46Cl2F2N10O8S4
• Molecular Weight: 1200.19 g/mol
• Exact Mass: 1198.17
• IUPAC Name: 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.CS(=O)(=O)OCCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/2C27H23ClFN5O4S2/c1-40(35,36)38-10-9-34-13-20-22(33-34)7-6-19-24-26(30-15-31-27(24)39-25(19)20)32-18-5-8-23(21(28)12-18)37-14-16-3-2-4-17(29)11-16;1-40(35,36)38-10-9-34-22-7-6-19-24-26(30-15-31-27(24)39-25(19)20(22)13-32-34)33-18-5-8-23(21(28)12-18)37-14-16-3-2-4-17(29)11-16/h2-5,8,11-13,15H,6-7,9-10,14H2,1H3,(H,30,31,32);2-5,8,11-13,15H,6-7,9-10,14H2,1H3,(H,30,31,33)
• InChIKey: IMJRFYKYAIDUOB-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 216.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.19
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate?

The IUPAC name of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate (CID 158741793) is 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.CS(=O)(=O)OCCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate?

The InChIKey is IMJRFYKYAIDUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23ClFN5O4S2/c1-40(35,36)38-10-9-34-13-20-22(33-34)7-6-19-24-26(30-15-31-27(24)39-25(19)20)32-18-5-8-23(21(28)12-18)37-14-16-3-2-4-17(29)11-16;1-40(35,36)38-10-9-34-22-7-6-19-24-26(30-15-31-27(24)39-25(19)20(22)13-32-34)33-18-5-8-23(21(28)12-18)37-14-16-3-2-4-17(29)11-16/h2-5,8,11-13,15H,6-7,9-10,14H2,1H3,(H,30,31,32);2-5,8,11-13,15H,6-7,9-10,14H2,1H3,(H,30,31,33).

What are the key properties of 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate?

2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate has a molecular weight of 1200.19 g/mol, XLogP of 11.49, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 158741793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).