2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C24H25F6N3O6S — CID 87150629

IUPAC2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1Cc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2S.2C2HF3O2/c1-21(2)11-12-22-13-16-7-6-10-19-20(16)17(14-22)15-23(19)26(24,25)18-8-4-3-5-9-18;2*3-2(4,5)1(6)7/h3-10,15H,11-14H2,1-2H3;2*(H,6,7)
InChIKeyMOEJGRMINFWAQH-UHFFFAOYSA-N
MW597.53 g/mol
LogP4.02
Rot. Bonds5

About 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87150629) has the molecular formula C24H25F6N3O6S and a molecular weight of 597.53 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87150629
Molecular FormulaC24H25F6N3O6S
Molecular Weight597.53 g/mol
Exact Mass597.14
IUPAC Name2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1Cc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2S.2C2HF3O2/c1-21(2)11-12-22-13-16-7-6-10-19-20(16)17(14-22)15-23(19)26(24,25)18-8-4-3-5-9-18;2*3-2(4,5)1(6)7/h3-10,15H,11-14H2,1-2H3;2*(H,6,7)
InChIKeyMOEJGRMINFWAQH-UHFFFAOYSA-N
XLogP4.02
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 87150629) is 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1Cc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MOEJGRMINFWAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.2C2HF3O2/c1-21(2)11-12-22-13-16-7-6-10-19-20(16)17(14-22)15-23(19)26(24,25)18-8-4-3-5-9-18;2*3-2(4,5)1(6)7/h3-10,15H,11-14H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 597.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87150629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).