4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene

C100H90ClF5N16O8S4 — CID 158738789

IUPAC4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene
SMILESCc1ccc(S(=O)(=O)N2CCc3c(nn(-c4ccc(C(C)C)cc4)c3C)-c3cccnc32)cc1.Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4ccc(F)c(Cl)c4)c3C)-c3cccnc32)cc1.Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4cccc(C(F)(F)F)c4)c3C)-c3cccnc32)cc1.Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4ccccc4F)c3C)-c3cccnc32)cc1
InChIInChI=1S/C27H28N4O2S.C25H21F3N4O2S.C24H20ClFN4O2S.C24H21FN4O2S/c1-18(2)21-9-11-22(12-10-21)31-20(4)24-15-17-30(27-25(26(24)29-31)6-5-16-28-27)34(32,33)23-13-7-19(3)8-14-23;1-16-8-10-20(11-9-16)35(33,34)31-14-12-21-17(2)32(19-6-3-5-18(15-19)25(26,27)28)30-23(21)22-7-4-13-29-24(22)31;1-15-5-8-18(9-6-15)33(31,32)29-13-11-19-16(2)30(17-7-10-22(26)21(25)14-17)28-23(19)20-4-3-12-27-24(20)29;1-16-9-11-18(12-10-16)32(30,31)28-15-13-19-17(2)29(22-8-4-3-7-21(22)25)27-23(19)20-6-5-14-26-24(20)28/h5-14,16,18H,15,17H2,1-4H3;3-11,13,15H,12,14H2,1-2H3;3-10,12,14H,11,13H2,1-2H3;3-12,14H,13,15H2,1-2H3
InChIKeyIMADPAGYGQPCGT-UHFFFAOYSA-N
MW1902.63 g/mol
LogP20.28
Rot. Bonds13

About 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene

4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene (PubChem CID 158738789) has the molecular formula C100H90ClF5N16O8S4 and a molecular weight of 1902.63 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene
PubChem CID158738789
Molecular FormulaC100H90ClF5N16O8S4
Molecular Weight1902.63 g/mol
Exact Mass1900.56
IUPAC Name4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene
SMILESCc1ccc(S(=O)(=O)N2CCc3c(nn(-c4ccc(C(C)C)cc4)c3C)-c3cccnc32)cc1.Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4ccc(F)c(Cl)c4)c3C)-c3cccnc32)cc1.Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4cccc(C(F)(F)F)c4)c3C)-c3cccnc32)cc1.Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4ccccc4F)c3C)-c3cccnc32)cc1
InChIInChI=1S/C27H28N4O2S.C25H21F3N4O2S.C24H20ClFN4O2S.C24H21FN4O2S/c1-18(2)21-9-11-22(12-10-21)31-20(4)24-15-17-30(27-25(26(24)29-31)6-5-16-28-27)34(32,33)23-13-7-19(3)8-14-23;1-16-8-10-20(11-9-16)35(33,34)31-14-12-21-17(2)32(19-6-3-5-18(15-19)25(26,27)28)30-23(21)22-7-4-13-29-24(22)31;1-15-5-8-18(9-6-15)33(31,32)29-13-11-19-16(2)30(17-7-10-22(26)21(25)14-17)28-23(19)20-4-3-12-27-24(20)29;1-16-9-11-18(12-10-16)32(30,31)28-15-13-19-17(2)29(22-8-4-3-7-21(22)25)27-23(19)20-6-5-14-26-24(20)28/h5-14,16,18H,15,17H2,1-4H3;3-11,13,15H,12,14H2,1-2H3;3-10,12,14H,11,13H2,1-2H3;3-12,14H,13,15H2,1-2H3
InChIKeyIMADPAGYGQPCGT-UHFFFAOYSA-N
XLogP20.28
TPSA272.36 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.63
LogP ≤ 520.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene (CID 158738789) is 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene is Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4ccc(C(C)C)cc4)c3C)-c3cccnc32)cc1.Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4ccc(F)c(Cl)c4)c3C)-c3cccnc32)cc1.Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4cccc(C(F)(F)F)c4)c3C)-c3cccnc32)cc1.Cc1ccc(S(=O)(=O)N2CCc3c(nn(-c4ccccc4F)c3C)-c3cccnc32)cc1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene?
The InChIKey is IMADPAGYGQPCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S.C25H21F3N4O2S.C24H20ClFN4O2S.C24H21FN4O2S/c1-18(2)21-9-11-22(12-10-21)31-20(4)24-15-17-30(27-25(26(24)29-31)6-5-16-28-27)34(32,33)23-13-7-19(3)8-14-23;1-16-8-10-20(11-9-16)35(33,34)31-14-12-21-17(2)32(19-6-3-5-18(15-19)25(26,27)28)30-23(21)22-7-4-13-29-24(22)31;1-15-5-8-18(9-6-15)33(31,32)29-13-11-19-16(2)30(17-7-10-22(26)21(25)14-17)28-23(19)20-4-3-12-27-24(20)29;1-16-9-11-18(12-10-16)32(30,31)28-15-13-19-17(2)29(22-8-4-3-7-21(22)25)27-23(19)20-6-5-14-26-24(20)28/h5-14,16,18H,15,17H2,1-4H3;3-11,13,15H,12,14H2,1-2H3;3-10,12,14H,11,13H2,1-2H3;3-12,14H,13,15H2,1-2H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene?
4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene has a molecular weight of 1902.63 g/mol, XLogP of 20.28, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;4-(2-fluorophenyl)-5-methyl-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-(4-propan-2-ylphenyl)-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene;5-methyl-9-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene is sourced from PubChem (CID 158738789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).