N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide

C36H35ClN7O2S+ — CID 24856583

IUPACN-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide
SMILESC[N+]1(Cc2ccccc2)CCN(c2cccc(-c3cnn4c(N)c(-c5cccc(NS(=O)(=O)c6ccccc6Cl)c5)cnc34)c2)CC1
InChIInChI=1S/C36H35ClN7O2S/c1-44(25-26-9-3-2-4-10-26)19-17-42(18-20-44)30-14-8-12-28(22-30)32-24-40-43-35(38)31(23-39-36(32)43)27-11-7-13-29(21-27)41-47(45,46)34-16-6-5-15-33(34)37/h2-16,21-24,41H,17-20,25,38H2,1H3/q+1
InChIKeyPYIJEVUGOBLKRB-UHFFFAOYSA-N
MW665.24 g/mol
LogP6.57
Rot. Bonds8

About N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide

N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide (PubChem CID 24856583) has the molecular formula C36H35ClN7O2S+ and a molecular weight of 665.24 g/mol. Its IUPAC name is N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide
PubChem CID24856583
Molecular FormulaC36H35ClN7O2S+
Molecular Weight665.24 g/mol
Exact Mass664.23
IUPAC NameN-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide
SMILESC[N+]1(Cc2ccccc2)CCN(c2cccc(-c3cnn4c(N)c(-c5cccc(NS(=O)(=O)c6ccccc6Cl)c5)cnc34)c2)CC1
InChIInChI=1S/C36H35ClN7O2S/c1-44(25-26-9-3-2-4-10-26)19-17-42(18-20-44)30-14-8-12-28(22-30)32-24-40-43-35(38)31(23-39-36(32)43)27-11-7-13-29(21-27)41-47(45,46)34-16-6-5-15-33(34)37/h2-16,21-24,41H,17-20,25,38H2,1H3/q+1
InChIKeyPYIJEVUGOBLKRB-UHFFFAOYSA-N
XLogP6.57
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.24
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide (CID 24856583) is N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide is C[N+]1(Cc2ccccc2)CCN(c2cccc(-c3cnn4c(N)c(-c5cccc(NS(=O)(=O)c6ccccc6Cl)c5)cnc34)c2)CC1.
What is the InChIKey of N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide?
The InChIKey is PYIJEVUGOBLKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN7O2S/c1-44(25-26-9-3-2-4-10-26)19-17-42(18-20-44)30-14-8-12-28(22-30)32-24-40-43-35(38)31(23-39-36(32)43)27-11-7-13-29(21-27)41-47(45,46)34-16-6-5-15-33(34)37/h2-16,21-24,41H,17-20,25,38H2,1H3/q+1.
What are the key properties of N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide?
N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide has a molecular weight of 665.24 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 24856583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).