16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one

C26H27F3N6O3S — CID 134155909

IUPAC16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one
SMILESCS(=O)(=O)N1CCCCC(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2ccccc21
InChIInChI=1S/C26H27F3N6O3S/c1-39(37,38)35-12-5-4-8-23(36)34-13-11-17-14-19(9-10-21(17)34)32-25-31-16-20(26(27,28)29)24(33-25)30-15-18-6-2-3-7-22(18)35/h2-3,6-7,9-10,14,16H,4-5,8,11-13,15H2,1H3,(H2,30,31,32,33)
InChIKeyNGHZDJWRZKYLSD-UHFFFAOYSA-N
MW560.60 g/mol
LogP4.69
Rot. Bonds1

About 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one

16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one (PubChem CID 134155909) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one.

Molecular Properties

Compound Name16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one
PubChem CID134155909
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Name16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one
SMILESCS(=O)(=O)N1CCCCC(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2ccccc21
InChIInChI=1S/C26H27F3N6O3S/c1-39(37,38)35-12-5-4-8-23(36)34-13-11-17-14-19(9-10-21(17)34)32-25-31-16-20(26(27,28)29)24(33-25)30-15-18-6-2-3-7-22(18)35/h2-3,6-7,9-10,14,16H,4-5,8,11-13,15H2,1H3,(H2,30,31,32,33)
InChIKeyNGHZDJWRZKYLSD-UHFFFAOYSA-N
XLogP4.69
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one?
The IUPAC name of 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one (CID 134155909) is 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one.
What is the SMILES notation for 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one?
The canonical SMILES for 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one is CS(=O)(=O)N1CCCCC(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2ccccc21.
What is the InChIKey of 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one?
The InChIKey is NGHZDJWRZKYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-39(37,38)35-12-5-4-8-23(36)34-13-11-17-14-19(9-10-21(17)34)32-25-31-16-20(26(27,28)29)24(33-25)30-15-18-6-2-3-7-22(18)35/h2-3,6-7,9-10,14,16H,4-5,8,11-13,15H2,1H3,(H2,30,31,32,33).
What are the key properties of 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one?
16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one has a molecular weight of 560.60 g/mol, XLogP of 4.69, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylsulfonyl-26-(trifluoromethyl)-2,10,16,24,28,29-hexazapentacyclo[23.3.1.13,7.06,10.017,22]triaconta-1(28),3(30),4,6,17,19,21,25(29),26-nonaen-11-one is sourced from PubChem (CID 134155909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).