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

C18H21BrClN5O2S — CID 21067986

IUPACN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
InChIInChI=1S/C18H21BrClN5O2S/c1-2-10-28(26,27)23-9-5-8-21-17-11-16(13-6-3-4-7-15(13)20)24-18-14(19)12-22-25(17)18/h3-4,6-7,11-12,21,23H,2,5,8-10H2,1H3
InChIKeyIKBCIFLIIIZDHP-UHFFFAOYSA-N
MW486.82 g/mol
LogP3.94
Rot. Bonds9

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

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide (PubChem CID 21067986) has the molecular formula C18H21BrClN5O2S and a molecular weight of 486.82 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
PubChem CID21067986
Molecular FormulaC18H21BrClN5O2S
Molecular Weight486.82 g/mol
Exact Mass485.03
IUPAC NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
InChIInChI=1S/C18H21BrClN5O2S/c1-2-10-28(26,27)23-9-5-8-21-17-11-16(13-6-3-4-7-15(13)20)24-18-14(19)12-22-25(17)18/h3-4,6-7,11-12,21,23H,2,5,8-10H2,1H3
InChIKeyIKBCIFLIIIZDHP-UHFFFAOYSA-N
XLogP3.94
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.82
LogP ≤ 53.94
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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Related Compounds

N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide
CID 21067735
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21067888
CID 89055813
CID 89055813
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide
CID 21068036
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]naphthalene-1-sulfonamide
CID 21068133
N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane
CID 143090193
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide
CID 21067880
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21068116
methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate
CID 21067337
2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
CID 21065731
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
CID 21067787
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 21067437

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]propane-1-sulfonamide?
The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide (CID 21067986) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.
What is the InChIKey of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide?
The InChIKey is IKBCIFLIIIZDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN5O2S/c1-2-10-28(26,27)23-9-5-8-21-17-11-16(13-6-3-4-7-15(13)20)24-18-14(19)12-22-25(17)18/h3-4,6-7,11-12,21,23H,2,5,8-10H2,1H3.
What are the key properties of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide?
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide has a molecular weight of 486.82 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]propane-1-sulfonamide is sourced from PubChem (CID 21067986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).