16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C26H33N7O4S — CID 130467151

IUPAC16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCS(=O)(=O)C1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1
InChIInChI=1S/C26H33N7O4S/c1-38(36,37)20-11-9-19(10-12-20)33-17-23-24(31-33)26(35)27-13-4-2-3-5-14-32-16-18(15-28-32)21-7-6-8-22(29-21)25(34)30-23/h6-8,15-17,19-20H,2-5,9-14H2,1H3,(H,27,35)(H,30,34)
InChIKeySZYYBODMVNQZOQ-UHFFFAOYSA-N
MW539.66 g/mol
LogP3.23
Rot. Bonds2

About 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 130467151) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID130467151
Molecular FormulaC26H33N7O4S
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC Name16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCS(=O)(=O)C1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1
InChIInChI=1S/C26H33N7O4S/c1-38(36,37)20-11-9-19(10-12-20)33-17-23-24(31-33)26(35)27-13-4-2-3-5-14-32-16-18(15-28-32)21-7-6-8-22(29-21)25(34)30-23/h6-8,15-17,19-20H,2-5,9-14H2,1H3,(H,27,35)(H,30,34)
InChIKeySZYYBODMVNQZOQ-UHFFFAOYSA-N
XLogP3.23
TPSA140.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 130467151) is 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is CS(=O)(=O)C1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.
What is the InChIKey of 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is SZYYBODMVNQZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4S/c1-38(36,37)20-11-9-19(10-12-20)33-17-23-24(31-33)26(35)27-13-4-2-3-5-14-32-16-18(15-28-32)21-7-6-8-22(29-21)25(34)30-23/h6-8,15-17,19-20H,2-5,9-14H2,1H3,(H,27,35)(H,30,34).
What are the key properties of 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 539.66 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methylsulfonylcyclohexyl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 130467151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).