[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate

C21H25NO3S — CID 90673765

IUPAC[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate
SMILESC[C@@H]1C2Cc3ccc(OS(C)(=O)=O)cc3C1(c1ccccc1)CCN2C
InChIInChI=1S/C21H25NO3S/c1-15-20-13-16-9-10-18(25-26(3,23)24)14-19(16)21(15,11-12-22(20)2)17-7-5-4-6-8-17/h4-10,14-15,20H,11-13H2,1-3H3/t15-,20?,21?/m1/s1
InChIKeyVYRZALCMYOYOAY-TVRCVXMWSA-N
MW371.50 g/mol
LogP3.21
Rot. Bonds3

About [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate

[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate (PubChem CID 90673765) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate
PubChem CID90673765
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate
SMILESC[C@@H]1C2Cc3ccc(OS(C)(=O)=O)cc3C1(c1ccccc1)CCN2C
InChIInChI=1S/C21H25NO3S/c1-15-20-13-16-9-10-18(25-26(3,23)24)14-19(16)21(15,11-12-22(20)2)17-7-5-4-6-8-17/h4-10,14-15,20H,11-13H2,1-3H3/t15-,20?,21?/m1/s1
InChIKeyVYRZALCMYOYOAY-TVRCVXMWSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate?
The IUPAC name of [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate (CID 90673765) is [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate.
What is the SMILES notation for [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate?
The canonical SMILES for [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate is C[C@@H]1C2Cc3ccc(OS(C)(=O)=O)cc3C1(c1ccccc1)CCN2C.
What is the InChIKey of [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate?
The InChIKey is VYRZALCMYOYOAY-TVRCVXMWSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15-20-13-16-9-10-18(25-26(3,23)24)14-19(16)21(15,11-12-22(20)2)17-7-5-4-6-8-17/h4-10,14-15,20H,11-13H2,1-3H3/t15-,20?,21?/m1/s1.
What are the key properties of [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate?
[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate has a molecular weight of 371.50 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] methanesulfonate is sourced from PubChem (CID 90673765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).