3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline

C26H27N3O2S — CID 149309293

IUPAC3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCC(=C3c4ccccc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C26H27N3O2S/c1-18-15-22(27)17-23(16-18)32(30,31)29-13-10-20(11-14-29)25-24-7-3-2-5-19(24)8-9-21-6-4-12-28-26(21)25/h2-7,12,15-17H,8-11,13-14,27H2,1H3
InChIKeyXYHGUKRNYXMEEF-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.36
Rot. Bonds2

About 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline

3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline (PubChem CID 149309293) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline.

Molecular Properties

Compound Name3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline
PubChem CID149309293
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCC(=C3c4ccccc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C26H27N3O2S/c1-18-15-22(27)17-23(16-18)32(30,31)29-13-10-20(11-14-29)25-24-7-3-2-5-19(24)8-9-21-6-4-12-28-26(21)25/h2-7,12,15-17H,8-11,13-14,27H2,1H3
InChIKeyXYHGUKRNYXMEEF-UHFFFAOYSA-N
XLogP4.36
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline?
The IUPAC name of 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline (CID 149309293) is 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline.
What is the SMILES notation for 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline?
The canonical SMILES for 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline is Cc1cc(N)cc(S(=O)(=O)N2CCC(=C3c4ccccc4CCc4cccnc43)CC2)c1.
What is the InChIKey of 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline?
The InChIKey is XYHGUKRNYXMEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-18-15-22(27)17-23(16-18)32(30,31)29-13-10-20(11-14-29)25-24-7-3-2-5-19(24)8-9-21-6-4-12-28-26(21)25/h2-7,12,15-17H,8-11,13-14,27H2,1H3.
What are the key properties of 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline?
3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline has a molecular weight of 445.59 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]sulfonyl-5-methylaniline is sourced from PubChem (CID 149309293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).