4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride

C29H31ClN2O2S — CID 11386619

IUPAC4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(/C=C/CN2CCC(=C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C29H30N2O2S.ClH/c30-34(32,33)26-15-11-22(12-16-26)6-5-19-31-20-17-25(18-21-31)29-27-9-3-1-7-23(27)13-14-24-8-2-4-10-28(24)29;/h1-12,15-16H,13-14,17-21H2,(H2,30,32,33);1H/b6-5+;
InChIKeyJMIXHEPZKZSWPB-IPZCTEOASA-N
MW507.10 g/mol
LogP5.47
Rot. Bonds4

About 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride

4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride (PubChem CID 11386619) has the molecular formula C29H31ClN2O2S and a molecular weight of 507.10 g/mol. Its IUPAC name is 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride
PubChem CID11386619
Molecular FormulaC29H31ClN2O2S
Molecular Weight507.10 g/mol
Exact Mass506.18
IUPAC Name4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(/C=C/CN2CCC(=C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIInChI=1S/C29H30N2O2S.ClH/c30-34(32,33)26-15-11-22(12-16-26)6-5-19-31-20-17-25(18-21-31)29-27-9-3-1-7-23(27)13-14-24-8-2-4-10-28(24)29;/h1-12,15-16H,13-14,17-21H2,(H2,30,32,33);1H/b6-5+;
InChIKeyJMIXHEPZKZSWPB-IPZCTEOASA-N
XLogP5.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.10
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride (CID 11386619) is 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(/C=C/CN2CCC(=C3c4ccccc4CCc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride?
The InChIKey is JMIXHEPZKZSWPB-IPZCTEOASA-N. The full InChI is InChI=1S/C29H30N2O2S.ClH/c30-34(32,33)26-15-11-22(12-16-26)6-5-19-31-20-17-25(18-21-31)29-27-9-3-1-7-23(27)13-14-24-8-2-4-10-28(24)29;/h1-12,15-16H,13-14,17-21H2,(H2,30,32,33);1H/b6-5+;.
What are the key properties of 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride?
4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride has a molecular weight of 507.10 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 11386619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).