18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one

C28H24F3N7O3S — CID 134149712

IUPAC18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one
SMILESCS(=O)(=O)N1Cc2cccc(c2)C(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C28H24F3N7O3S/c1-42(40,41)38-16-17-4-2-5-19(12-17)26(39)37-11-9-18-13-21(7-8-23(18)37)35-27-34-15-22(28(29,30)31)24(36-27)33-14-20-6-3-10-32-25(20)38/h2-8,10,12-13,15H,9,11,14,16H2,1H3,(H2,33,34,35,36)
InChIKeyVTFLNPMNLYUXBL-UHFFFAOYSA-N
MW595.61 g/mol
LogP4.73
Rot. Bonds1

About 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one

18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one (PubChem CID 134149712) has the molecular formula C28H24F3N7O3S and a molecular weight of 595.61 g/mol. Its IUPAC name is 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one.

Molecular Properties

Compound Name18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one
PubChem CID134149712
Molecular FormulaC28H24F3N7O3S
Molecular Weight595.61 g/mol
Exact Mass595.16
IUPAC Name18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one
SMILESCS(=O)(=O)N1Cc2cccc(c2)C(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C28H24F3N7O3S/c1-42(40,41)38-16-17-4-2-5-19(12-17)26(39)37-11-9-18-13-21(7-8-23(18)37)35-27-34-15-22(28(29,30)31)24(36-27)33-14-20-6-3-10-32-25(20)38/h2-8,10,12-13,15H,9,11,14,16H2,1H3,(H2,33,34,35,36)
InChIKeyVTFLNPMNLYUXBL-UHFFFAOYSA-N
XLogP4.73
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one?
The IUPAC name of 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one (CID 134149712) is 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one.
What is the SMILES notation for 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one?
The canonical SMILES for 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one is CS(=O)(=O)N1Cc2cccc(c2)C(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21.
What is the InChIKey of 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one?
The InChIKey is VTFLNPMNLYUXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3S/c1-42(40,41)38-16-17-4-2-5-19(12-17)26(39)37-11-9-18-13-21(7-8-23(18)37)35-27-34-15-22(28(29,30)31)24(36-27)33-14-20-6-3-10-32-25(20)38/h2-8,10,12-13,15H,9,11,14,16H2,1H3,(H2,33,34,35,36).
What are the key properties of 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one?
18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one has a molecular weight of 595.61 g/mol, XLogP of 4.73, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylsulfonyl-28-(trifluoromethyl)-2,10,18,20,26,30,31-heptazahexacyclo[25.3.1.13,7.112,16.06,10.019,24]tritriaconta-1(30),3(33),4,6,12,14,16(32),19(24),20,22,27(31),28-dodecaen-11-one is sourced from PubChem (CID 134149712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).