19-cyclohexyl-10-ethylsulfonyl-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

C27H29NO4S — CID 23658076

IUPAC19-cyclohexyl-10-ethylsulfonyl-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
SMILESCCS(=O)(=O)C12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2
InChIInChI=1S/C27H29NO4S/c1-2-33(31,32)27-15-22(27)19-10-6-7-11-20(19)25-24(17-8-4-3-5-9-17)21-13-12-18(26(29)30)14-23(21)28(25)16-27/h6-7,10-14,17,22H,2-5,8-9,15-16H2,1H3,(H,29,30)
InChIKeyHXPVDSIKZGYMCL-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.73
Rot. Bonds4

About 19-cyclohexyl-10-ethylsulfonyl-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-ethylsulfonyl-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 23658076) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 19-cyclohexyl-10-ethylsulfonyl-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-ethylsulfonyl-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 CID23658076
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name19-cyclohexyl-10-ethylsulfonyl-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
SMILESCCS(=O)(=O)C12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2
InChIInChI=1S/C27H29NO4S/c1-2-33(31,32)27-15-22(27)19-10-6-7-11-20(19)25-24(17-8-4-3-5-9-17)21-13-12-18(26(29)30)14-23(21)28(25)16-27/h6-7,10-14,17,22H,2-5,8-9,15-16H2,1H3,(H,29,30)
InChIKeyHXPVDSIKZGYMCL-UHFFFAOYSA-N
XLogP5.73
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-cyclohexyl-10-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-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 23658076) is 19-cyclohexyl-10-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-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 CCS(=O)(=O)C12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2.
What is the InChIKey of 19-cyclohexyl-10-ethylsulfonyl-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 HXPVDSIKZGYMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-2-33(31,32)27-15-22(27)19-10-6-7-11-20(19)25-24(17-8-4-3-5-9-17)21-13-12-18(26(29)30)14-23(21)28(25)16-27/h6-7,10-14,17,22H,2-5,8-9,15-16H2,1H3,(H,29,30).
What are the key properties of 19-cyclohexyl-10-ethylsulfonyl-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-ethylsulfonyl-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 463.60 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-ethylsulfonyl-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 23658076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).