9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C24H28N2O2S — CID 58258844

IUPAC9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCC(C)Cc1cccc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c1
InChIInChI=1S/C24H28N2O2S/c1-15(2)11-16-5-4-6-18(12-16)29(27,28)19-8-10-22-20(14-19)24-21-9-7-17(25-21)13-23(24)26(22)3/h4-6,8,10,12,14-15,17,21,25H,7,9,11,13H2,1-3H3
InChIKeyHSRPEDUNBUFIGC-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.56
Rot. Bonds4

About 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258844) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258844
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCC(C)Cc1cccc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c1
InChIInChI=1S/C24H28N2O2S/c1-15(2)11-16-5-4-6-18(12-16)29(27,28)19-8-10-22-20(14-19)24-21-9-7-17(25-21)13-23(24)26(22)3/h4-6,8,10,12,14-15,17,21,25H,7,9,11,13H2,1-3H3
InChIKeyHSRPEDUNBUFIGC-UHFFFAOYSA-N
XLogP4.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258844) is 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is CC(C)Cc1cccc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c1.
What is the InChIKey of 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is HSRPEDUNBUFIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-15(2)11-16-5-4-6-18(12-16)29(27,28)19-8-10-22-20(14-19)24-21-9-7-17(25-21)13-23(24)26(22)3/h4-6,8,10,12,14-15,17,21,25H,7,9,11,13H2,1-3H3.
What are the key properties of 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 408.57 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).