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

C23H19BrN4O3S — CID 58365192

IUPAC8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2c(c1OC1CCCCC1)c1cc(Br)cnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19BrN4O3S/c24-15-11-18-21-20(14-26-19(12-25)22(21)31-16-7-3-1-4-8-16)28(23(18)27-13-15)32(29,30)17-9-5-2-6-10-17/h2,5-6,9-11,13-14,16H,1,3-4,7-8H2
InChIKeyTUXHAOQZKUXQND-UHFFFAOYSA-N
MW511.40 g/mol
LogP5.17
Rot. Bonds4

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

8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58365192) has the molecular formula C23H19BrN4O3S and a molecular weight of 511.40 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58365192
Molecular FormulaC23H19BrN4O3S
Molecular Weight511.40 g/mol
Exact Mass510.04
IUPAC Name8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2c(c1OC1CCCCC1)c1cc(Br)cnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19BrN4O3S/c24-15-11-18-21-20(14-26-19(12-25)22(21)31-16-7-3-1-4-8-16)28(23(18)27-13-15)32(29,30)17-9-5-2-6-10-17/h2,5-6,9-11,13-14,16H,1,3-4,7-8H2
InChIKeyTUXHAOQZKUXQND-UHFFFAOYSA-N
XLogP5.17
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58365192) is 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-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 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is N#Cc1ncc2c(c1OC1CCCCC1)c1cc(Br)cnc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is TUXHAOQZKUXQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O3S/c24-15-11-18-21-20(14-26-19(12-25)22(21)31-16-7-3-1-4-8-16)28(23(18)27-13-15)32(29,30)17-9-5-2-6-10-17/h2,5-6,9-11,13-14,16H,1,3-4,7-8H2.
What are the key properties of 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-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 511.40 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-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 58365192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).