3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid

C20H18ClF3N2O4S — CID 66786913

IUPAC3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)n1cc2c3c(cccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClN2O2S.C2HF3O2/c1-12-15(19)5-3-7-17(12)24(22,23)21-11-14-8-9-20-10-13-4-2-6-16(21)18(13)14;3-2(4,5)1(6)7/h2-7,11,20H,8-10H2,1H3;(H,6,7)
InChIKeyIOMPZHLGUAEPCF-UHFFFAOYSA-N
MW474.89 g/mol
LogP4.12
Rot. Bonds2

About 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid

3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66786913) has the molecular formula C20H18ClF3N2O4S and a molecular weight of 474.89 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66786913
Molecular FormulaC20H18ClF3N2O4S
Molecular Weight474.89 g/mol
Exact Mass474.06
IUPAC Name3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)n1cc2c3c(cccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClN2O2S.C2HF3O2/c1-12-15(19)5-3-7-17(12)24(22,23)21-11-14-8-9-20-10-13-4-2-6-16(21)18(13)14;3-2(4,5)1(6)7/h2-7,11,20H,8-10H2,1H3;(H,6,7)
InChIKeyIOMPZHLGUAEPCF-UHFFFAOYSA-N
XLogP4.12
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (CID 66786913) is 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid is Cc1c(Cl)cccc1S(=O)(=O)n1cc2c3c(cccc31)CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is IOMPZHLGUAEPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S.C2HF3O2/c1-12-15(19)5-3-7-17(12)24(22,23)21-11-14-8-9-20-10-13-4-2-6-16(21)18(13)14;3-2(4,5)1(6)7/h2-7,11,20H,8-10H2,1H3;(H,6,7).
What are the key properties of 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid has a molecular weight of 474.89 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66786913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).