18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide

C25H21ClN4O3S — CID 170541276

About 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide

18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide (PubChem CID 170541276) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide.

Molecular Properties

• Compound Name: 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide
• PubChem CID: 170541276
• Molecular Formula: C25H21ClN4O3S
• Molecular Weight: 492.99 g/mol
• Exact Mass: 492.10
• IUPAC Name: 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCc1cc(ccc1Cl)O2
• InChI: InChI=1S/C25H21ClN4O3S/c1-15-5-3-6-16(2)24(15)22-13-23-29-25(28-22)30-34(31,32)20-8-4-7-18(12-20)27-14-17-11-19(33-23)9-10-21(17)26/h3-13,27H,14H2,1-2H3,(H,28,29,30)
• InChIKey: YPVFHZIOQIDGBZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.99
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide?

The IUPAC name of 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide (CID 170541276) is 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide.

What is the SMILES notation for 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide?

The canonical SMILES for 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCc1cc(ccc1Cl)O2.

What is the InChIKey of 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide?

The InChIKey is YPVFHZIOQIDGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-15-5-3-6-16(2)24(15)22-13-23-29-25(28-22)30-34(31,32)20-8-4-7-18(12-20)27-14-17-11-19(33-23)9-10-21(17)26/h3-13,27H,14H2,1-2H3,(H,28,29,30).

What are the key properties of 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide?

18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide has a molecular weight of 492.99 g/mol, XLogP of 5.93, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide is sourced from PubChem (CID 170541276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).