[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol

C26H35NO3S — CID 102494393

IUPAC[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2Cc3c4cc(CO)c(c3C2)CCCCCCCCCC4)cc1
InChIInChI=1S/C26H35NO3S/c1-20-12-14-23(15-13-20)31(29,30)27-17-25-21-10-8-6-4-2-3-5-7-9-11-24(26(25)18-27)22(16-21)19-28/h12-16,28H,2-11,17-19H2,1H3
InChIKeyMBLZHTNDUYRRCF-UHFFFAOYSA-N
MW441.64 g/mol
LogP5.41
Rot. Bonds3

About [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol

[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol (PubChem CID 102494393) has the molecular formula C26H35NO3S and a molecular weight of 441.64 g/mol. Its IUPAC name is [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol.

Molecular Properties

Compound Name[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol
PubChem CID102494393
Molecular FormulaC26H35NO3S
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Name[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2Cc3c4cc(CO)c(c3C2)CCCCCCCCCC4)cc1
InChIInChI=1S/C26H35NO3S/c1-20-12-14-23(15-13-20)31(29,30)27-17-25-21-10-8-6-4-2-3-5-7-9-11-24(26(25)18-27)22(16-21)19-28/h12-16,28H,2-11,17-19H2,1H3
InChIKeyMBLZHTNDUYRRCF-UHFFFAOYSA-N
XLogP5.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol?
The IUPAC name of [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol (CID 102494393) is [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol.
What is the SMILES notation for [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol?
The canonical SMILES for [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol is Cc1ccc(S(=O)(=O)N2Cc3c4cc(CO)c(c3C2)CCCCCCCCCC4)cc1.
What is the InChIKey of [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol?
The InChIKey is MBLZHTNDUYRRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3S/c1-20-12-14-23(15-13-20)31(29,30)27-17-25-21-10-8-6-4-2-3-5-7-9-11-24(26(25)18-27)22(16-21)19-28/h12-16,28H,2-11,17-19H2,1H3.
What are the key properties of [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol?
[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol has a molecular weight of 441.64 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methanol is sourced from PubChem (CID 102494393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).