4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide

C23H23ClN2O2S — CID 71259853

IUPAC4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O2S/c24-19-11-13-20(14-12-19)29(27,28)26-16-15-25-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23/h1-8,11-14,23,25-26H,9-10,15-16H2
InChIKeyVGWOUEGRCOAKIK-UHFFFAOYSA-N
MW426.97 g/mol
LogP4.10
Rot. Bonds6

About 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide

4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide (PubChem CID 71259853) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide
PubChem CID71259853
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC Name4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O2S/c24-19-11-13-20(14-12-19)29(27,28)26-16-15-25-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23/h1-8,11-14,23,25-26H,9-10,15-16H2
InChIKeyVGWOUEGRCOAKIK-UHFFFAOYSA-N
XLogP4.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide (CID 71259853) is 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide is O=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide?
The InChIKey is VGWOUEGRCOAKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c24-19-11-13-20(14-12-19)29(27,28)26-16-15-25-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23/h1-8,11-14,23,25-26H,9-10,15-16H2.
What are the key properties of 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide?
4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide has a molecular weight of 426.97 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 71259853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).