2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid

C23H24F3N3O4S — CID 66786673

IUPAC2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)CN(CC1CCNC1)C2
InChIInChI=1S/C21H23N3O2S.C2HF3O2/c25-27(26,19-6-2-1-3-7-19)24-15-18-14-23(12-16-9-10-22-11-16)13-17-5-4-8-20(24)21(17)18;3-2(4,5)1(6)7/h1-8,15-16,22H,9-14H2;(H,6,7)
InChIKeyAIMZCRVTZVZGGZ-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.44
Rot. Bonds4

About 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid

2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66786673) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66786673
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)CN(CC1CCNC1)C2
InChIInChI=1S/C21H23N3O2S.C2HF3O2/c25-27(26,19-6-2-1-3-7-19)24-15-18-14-23(12-16-9-10-22-11-16)13-17-5-4-8-20(24)21(17)18;3-2(4,5)1(6)7/h1-8,15-16,22H,9-14H2;(H,6,7)
InChIKeyAIMZCRVTZVZGGZ-UHFFFAOYSA-N
XLogP3.44
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid (CID 66786673) is 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)CN(CC1CCNC1)C2.
What is the InChIKey of 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is AIMZCRVTZVZGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.C2HF3O2/c25-27(26,19-6-2-1-3-7-19)24-15-18-14-23(12-16-9-10-22-11-16)13-17-5-4-8-20(24)21(17)18;3-2(4,5)1(6)7/h1-8,15-16,22H,9-14H2;(H,6,7).
What are the key properties of 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid?
2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid has a molecular weight of 495.52 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66786673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).