4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide

C26H16BrN7O2S — CID 90645429

IUPAC4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nc4c5ccccc5nc-4nc32)cc1
InChIInChI=1S/C26H16BrN7O2S/c27-16-7-5-15(6-8-16)20-13-33(17-9-11-18(12-10-17)37(28,35)36)25-22(20)26-31-24-23(32-34(26)14-29-25)19-3-1-2-4-21(19)30-24/h1-14H,(H2,28,35,36)
InChIKeyJGFZOVCDSIRYEW-UHFFFAOYSA-N
MW570.43 g/mol
LogP4.80
Rot. Bonds3

About 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide

4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide (PubChem CID 90645429) has the molecular formula C26H16BrN7O2S and a molecular weight of 570.43 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide
PubChem CID90645429
Molecular FormulaC26H16BrN7O2S
Molecular Weight570.43 g/mol
Exact Mass569.03
IUPAC Name4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nc4c5ccccc5nc-4nc32)cc1
InChIInChI=1S/C26H16BrN7O2S/c27-16-7-5-15(6-8-16)20-13-33(17-9-11-18(12-10-17)37(28,35)36)25-22(20)26-31-24-23(32-34(26)14-29-25)19-3-1-2-4-21(19)30-24/h1-14H,(H2,28,35,36)
InChIKeyJGFZOVCDSIRYEW-UHFFFAOYSA-N
XLogP4.80
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide (CID 90645429) is 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nc4c5ccccc5nc-4nc32)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide?
The InChIKey is JGFZOVCDSIRYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrN7O2S/c27-16-7-5-15(6-8-16)20-13-33(17-9-11-18(12-10-17)37(28,35)36)25-22(20)26-31-24-23(32-34(26)14-29-25)19-3-1-2-4-21(19)30-24/h1-14H,(H2,28,35,36).
What are the key properties of 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide?
4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide has a molecular weight of 570.43 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide is sourced from PubChem (CID 90645429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).