6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C24H21Cl2F2N3OS — CID 3248496

About 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 3248496) has the molecular formula C24H21Cl2F2N3OS and a molecular weight of 508.42 g/mol. Its IUPAC name is 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

• Compound Name: 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• PubChem CID: 3248496
• Molecular Formula: C24H21Cl2F2N3OS
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.08
• IUPAC Name: 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• SMILES: CC12CCC(C(=O)Nc3ccc(SC(F)F)cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
• InChI: InChI=1S/C24H21Cl2F2N3OS/c1-22(2)23(3)8-9-24(22,20(32)29-12-4-6-13(7-5-12)33-21(27)28)19-18(23)30-16-10-14(25)15(26)11-17(16)31-19/h4-7,10-11,21H,8-9H2,1-3H3,(H,29,32)
• InChIKey: KGHOMFOONWDRMW-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The IUPAC name of 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 3248496) is 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

What is the SMILES notation for 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The canonical SMILES for 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3ccc(SC(F)F)cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C.

What is the InChIKey of 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The InChIKey is KGHOMFOONWDRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F2N3OS/c1-22(2)23(3)8-9-24(22,20(32)29-12-4-6-13(7-5-12)33-21(27)28)19-18(23)30-16-10-14(25)15(26)11-17(16)31-19/h4-7,10-11,21H,8-9H2,1-3H3,(H,29,32).

What are the key properties of 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 3248496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).