4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide

C22H17BrN6O3S — CID 90645421

IUPAC4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
SMILESCC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIInChI=1S/C22H17BrN6O3S/c1-13(30)10-19-26-22-20-18(14-2-4-15(23)5-3-14)11-28(21(20)25-12-29(22)27-19)16-6-8-17(9-7-16)33(24,31)32/h2-9,11-12H,10H2,1H3,(H2,24,31,32)
InChIKeyOHIQSSKEZXNNSK-UHFFFAOYSA-N
MW525.39 g/mol
LogP3.28
Rot. Bonds5

About 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide

4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide (PubChem CID 90645421) has the molecular formula C22H17BrN6O3S and a molecular weight of 525.39 g/mol. Its IUPAC name is 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
PubChem CID90645421
Molecular FormulaC22H17BrN6O3S
Molecular Weight525.39 g/mol
Exact Mass524.03
IUPAC Name4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
SMILESCC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIInChI=1S/C22H17BrN6O3S/c1-13(30)10-19-26-22-20-18(14-2-4-15(23)5-3-14)11-28(21(20)25-12-29(22)27-19)16-6-8-17(9-7-16)33(24,31)32/h2-9,11-12H,10H2,1H3,(H2,24,31,32)
InChIKeyOHIQSSKEZXNNSK-UHFFFAOYSA-N
XLogP3.28
TPSA125.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
The IUPAC name of 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide (CID 90645421) is 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide.
What is the SMILES notation for 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
The canonical SMILES for 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide is CC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1.
What is the InChIKey of 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
The InChIKey is OHIQSSKEZXNNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O3S/c1-13(30)10-19-26-22-20-18(14-2-4-15(23)5-3-14)11-28(21(20)25-12-29(22)27-19)16-6-8-17(9-7-16)33(24,31)32/h2-9,11-12H,10H2,1H3,(H2,24,31,32).
What are the key properties of 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide has a molecular weight of 525.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide is sourced from PubChem (CID 90645421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).