N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide

C24H24BrClN4O4S2 — CID 21067998

IUPACN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide
SMILESCN(CCCNc1cc(-c2ccccc2Cl)cc2c(Br)cnn12)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C24H24BrClN4O4S2/c1-29(36(33,34)23-11-6-5-10-22(23)35(2,31)32)13-7-12-27-24-15-17(18-8-3-4-9-20(18)26)14-21-19(25)16-28-30(21)24/h3-6,8-11,14-16,27H,7,12-13H2,1-2H3
InChIKeyYRRFXCQTFSTKDJ-UHFFFAOYSA-N
MW611.97 g/mol
LogP4.94
Rot. Bonds9

About N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide (PubChem CID 21067998) has the molecular formula C24H24BrClN4O4S2 and a molecular weight of 611.97 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide
PubChem CID21067998
Molecular FormulaC24H24BrClN4O4S2
Molecular Weight611.97 g/mol
Exact Mass610.01
IUPAC NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide
SMILESCN(CCCNc1cc(-c2ccccc2Cl)cc2c(Br)cnn12)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C24H24BrClN4O4S2/c1-29(36(33,34)23-11-6-5-10-22(23)35(2,31)32)13-7-12-27-24-15-17(18-8-3-4-9-20(18)26)14-21-19(25)16-28-30(21)24/h3-6,8-11,14-16,27H,7,12-13H2,1-2H3
InChIKeyYRRFXCQTFSTKDJ-UHFFFAOYSA-N
XLogP4.94
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide (CID 21067998) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide is CN(CCCNc1cc(-c2ccccc2Cl)cc2c(Br)cnn12)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide?
The InChIKey is YRRFXCQTFSTKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN4O4S2/c1-29(36(33,34)23-11-6-5-10-22(23)35(2,31)32)13-7-12-27-24-15-17(18-8-3-4-9-20(18)26)14-21-19(25)16-28-30(21)24/h3-6,8-11,14-16,27H,7,12-13H2,1-2H3.
What are the key properties of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide?
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide has a molecular weight of 611.97 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 21067998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).