N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide

C21H19BrClN5O2S — CID 21067437

IUPACN-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
InChIInChI=1S/C21H19BrClN5O2S/c1-14-6-2-5-9-19(14)31(29,30)26-11-10-24-20-12-18(15-7-3-4-8-17(15)23)27-21-16(22)13-25-28(20)21/h2-9,12-13,24,26H,10-11H2,1H3
InChIKeyZLAGWYKVRWXTCT-UHFFFAOYSA-N
MW520.84 g/mol
LogP4.51
Rot. Bonds7

About N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide (PubChem CID 21067437) has the molecular formula C21H19BrClN5O2S and a molecular weight of 520.84 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
PubChem CID21067437
Molecular FormulaC21H19BrClN5O2S
Molecular Weight520.84 g/mol
Exact Mass519.01
IUPAC NameN-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
InChIInChI=1S/C21H19BrClN5O2S/c1-14-6-2-5-9-19(14)31(29,30)26-11-10-24-20-12-18(15-7-3-4-8-17(15)23)27-21-16(22)13-25-28(20)21/h2-9,12-13,24,26H,10-11H2,1H3
InChIKeyZLAGWYKVRWXTCT-UHFFFAOYSA-N
XLogP4.51
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.84
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide (CID 21067437) is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.
What is the InChIKey of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide?
The InChIKey is ZLAGWYKVRWXTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O2S/c1-14-6-2-5-9-19(14)31(29,30)26-11-10-24-20-12-18(15-7-3-4-8-17(15)23)27-21-16(22)13-25-28(20)21/h2-9,12-13,24,26H,10-11H2,1H3.
What are the key properties of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide?
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 520.84 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 21067437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).