N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide

C27H23BrClN5O3S — CID 21067880

IUPACN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H23BrClN5O3S/c28-23-18-31-34-26(17-25(33-27(23)34)22-9-4-5-10-24(22)29)30-15-6-16-32-38(35,36)21-13-11-20(12-14-21)37-19-7-2-1-3-8-19/h1-5,7-14,17-18,30,32H,6,15-16H2
InChIKeyGUUZPVRFLHFFHA-UHFFFAOYSA-N
MW612.94 g/mol
LogP6.39
Rot. Bonds10

About N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide (PubChem CID 21067880) has the molecular formula C27H23BrClN5O3S and a molecular weight of 612.94 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide
PubChem CID21067880
Molecular FormulaC27H23BrClN5O3S
Molecular Weight612.94 g/mol
Exact Mass611.04
IUPAC NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H23BrClN5O3S/c28-23-18-31-34-26(17-25(33-27(23)34)22-9-4-5-10-24(22)29)30-15-6-16-32-38(35,36)21-13-11-20(12-14-21)37-19-7-2-1-3-8-19/h1-5,7-14,17-18,30,32H,6,15-16H2
InChIKeyGUUZPVRFLHFFHA-UHFFFAOYSA-N
XLogP6.39
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.94
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89365760
CID 89365760
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 21067490
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
CID 21067986
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide
CID 21068133
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide
CID 21068036
N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(4-phenoxyphenyl)methyl]propane-1,3-diamine
CID 21068421
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide
CID 21067495
3,4-dichloro-N-[3-[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]benzenesulfonamide
CID 70877184
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21067888
2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
CID 21065731
methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate
CID 21067337
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzenesulfonamide
CID 21067720

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide (CID 21067880) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide is O=S(=O)(NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide?
The InChIKey is GUUZPVRFLHFFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClN5O3S/c28-23-18-31-34-26(17-25(33-27(23)34)22-9-4-5-10-24(22)29)30-15-6-16-32-38(35,36)21-13-11-20(12-14-21)37-19-7-2-1-3-8-19/h1-5,7-14,17-18,30,32H,6,15-16H2.
What are the key properties of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide?
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide has a molecular weight of 612.94 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 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]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 21067880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).