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

C27H37NO3S — CID 102494394

IUPAC(1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2Cc3c4cc([C@@H](C)O)c(c3C2)CCCCCCCCCC4)cc1
InChIInChI=1S/C27H37NO3S/c1-20-13-15-23(16-14-20)32(30,31)28-18-26-22-11-9-7-5-3-4-6-8-10-12-24(27(26)19-28)25(17-22)21(2)29/h13-17,21,29H,3-12,18-19H2,1-2H3/t21-/m1/s1
InChIKeyNELYQUNIQCNNJR-OAQYLSRUSA-N
MW455.66 g/mol
LogP5.97
Rot. Bonds3

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

(1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol (PubChem CID 102494394) has the molecular formula C27H37NO3S and a molecular weight of 455.66 g/mol. Its IUPAC name is (1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol
PubChem CID102494394
Molecular FormulaC27H37NO3S
Molecular Weight455.66 g/mol
Exact Mass455.25
IUPAC Name(1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2Cc3c4cc([C@@H](C)O)c(c3C2)CCCCCCCCCC4)cc1
InChIInChI=1S/C27H37NO3S/c1-20-13-15-23(16-14-20)32(30,31)28-18-26-22-11-9-7-5-3-4-6-8-10-12-24(27(26)19-28)25(17-22)21(2)29/h13-17,21,29H,3-12,18-19H2,1-2H3/t21-/m1/s1
InChIKeyNELYQUNIQCNNJR-OAQYLSRUSA-N
XLogP5.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol?
The IUPAC name of (1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol (CID 102494394) is (1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol.
What is the SMILES notation for (1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol?
The canonical SMILES for (1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol is Cc1ccc(S(=O)(=O)N2Cc3c4cc([C@@H](C)O)c(c3C2)CCCCCCCCCC4)cc1.
What is the InChIKey of (1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol?
The InChIKey is NELYQUNIQCNNJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H37NO3S/c1-20-13-15-23(16-14-20)32(30,31)28-18-26-22-11-9-7-5-3-4-6-8-10-12-24(27(26)19-28)25(17-22)21(2)29/h13-17,21,29H,3-12,18-19H2,1-2H3/t21-/m1/s1.
What are the key properties of (1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol?
(1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol has a molecular weight of 455.66 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[15-(4-methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]ethanol is sourced from PubChem (CID 102494394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).