12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C18H19BrN6O2S — CID 58266561

IUPAC12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCS(=O)(=O)CCN1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1
InChIInChI=1S/C18H19BrN6O2S/c1-28(26,27)7-6-24-2-4-25(5-3-24)17-14(9-20)21-11-15-16(17)13-8-12(19)10-22-18(13)23-15/h8,10-11H,2-7H2,1H3,(H,22,23)
InChIKeyYLFGXJIDCLRCTB-UHFFFAOYSA-N
MW463.36 g/mol
LogP1.91
Rot. Bonds4

About 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266561) has the molecular formula C18H19BrN6O2S and a molecular weight of 463.36 g/mol. Its IUPAC name is 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266561
Molecular FormulaC18H19BrN6O2S
Molecular Weight463.36 g/mol
Exact Mass462.05
IUPAC Name12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCS(=O)(=O)CCN1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1
InChIInChI=1S/C18H19BrN6O2S/c1-28(26,27)7-6-24-2-4-25(5-3-24)17-14(9-20)21-11-15-16(17)13-8-12(19)10-22-18(13)23-15/h8,10-11H,2-7H2,1H3,(H,22,23)
InChIKeyYLFGXJIDCLRCTB-UHFFFAOYSA-N
XLogP1.91
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266561) is 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CS(=O)(=O)CCN1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.
What is the InChIKey of 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is YLFGXJIDCLRCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O2S/c1-28(26,27)7-6-24-2-4-25(5-3-24)17-14(9-20)21-11-15-16(17)13-8-12(19)10-22-18(13)23-15/h8,10-11H,2-7H2,1H3,(H,22,23).
What are the key properties of 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 463.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).