19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C26H27NO4S — CID 59013655

IUPAC19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCS(=O)(=O)C12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2
InChIInChI=1S/C26H27NO4S/c1-32(30,31)26-14-21(26)18-9-5-6-10-19(18)24-23(16-7-3-2-4-8-16)20-12-11-17(25(28)29)13-22(20)27(24)15-26/h5-6,9-13,16,21H,2-4,7-8,14-15H2,1H3,(H,28,29)
InChIKeyUWKZEWAIDJYRES-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.34
Rot. Bonds3

About 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 59013655) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID59013655
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCS(=O)(=O)C12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2
InChIInChI=1S/C26H27NO4S/c1-32(30,31)26-14-21(26)18-9-5-6-10-19(18)24-23(16-7-3-2-4-8-16)20-12-11-17(25(28)29)13-22(20)27(24)15-26/h5-6,9-13,16,21H,2-4,7-8,14-15H2,1H3,(H,28,29)
InChIKeyUWKZEWAIDJYRES-UHFFFAOYSA-N
XLogP5.34
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 59013655) is 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is CS(=O)(=O)C12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2.
What is the InChIKey of 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is UWKZEWAIDJYRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-32(30,31)26-14-21(26)18-9-5-6-10-19(18)24-23(16-7-3-2-4-8-16)20-12-11-17(25(28)29)13-22(20)27(24)15-26/h5-6,9-13,16,21H,2-4,7-8,14-15H2,1H3,(H,28,29).
What are the key properties of 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 449.57 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-methylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 59013655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).