14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide

C22H18ClF2NO4S — CID 176885640

About 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide

14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide (PubChem CID 176885640) has the molecular formula C22H18ClF2NO4S and a molecular weight of 465.91 g/mol. Its IUPAC name is 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide.

Molecular Properties

• Compound Name: 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide
• PubChem CID: 176885640
• Molecular Formula: C22H18ClF2NO4S
• Molecular Weight: 465.91 g/mol
• Exact Mass: 465.06
• IUPAC Name: 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide
• SMILES: COc1c(Cl)cc2cc1S(=O)(=O)Nc1cc(ccc1F)-c1cc(F)ccc1CCOC2
• InChI: InChI=1S/C22H18ClF2NO4S/c1-29-22-18(23)8-13-9-21(22)31(27,28)26-20-10-15(3-5-19(20)25)17-11-16(24)4-2-14(17)6-7-30-12-13/h2-5,8-11,26H,6-7,12H2,1H3
• InChIKey: RZLYEYNBALGAFW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.91
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide?

The IUPAC name of 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide (CID 176885640) is 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide.

What is the SMILES notation for 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide?

The canonical SMILES for 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide is COc1c(Cl)cc2cc1S(=O)(=O)Nc1cc(ccc1F)-c1cc(F)ccc1CCOC2.

What is the InChIKey of 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide?

The InChIKey is RZLYEYNBALGAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2NO4S/c1-29-22-18(23)8-13-9-21(22)31(27,28)26-20-10-15(3-5-19(20)25)17-11-16(24)4-2-14(17)6-7-30-12-13/h2-5,8-11,26H,6-7,12H2,1H3.

What are the key properties of 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide?

14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide has a molecular weight of 465.91 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-4,20-difluoro-15-methoxy-10-oxa-17λ6-thia-18-azatetracyclo[17.3.1.112,16.02,7]tetracosa-1(23),2(7),3,5,12(24),13,15,19,21-nonaene 17,17-dioxide is sourced from PubChem (CID 176885640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).