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

C26H21BrClN5O3S — CID 21068213

IUPACN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)cc2)cc1
InChIInChI=1S/C26H21BrClN5O3S/c1-36-19-10-12-20(13-11-19)37(34,35)32-18-8-6-17(7-9-18)15-29-25-14-24(21-4-2-3-5-23(21)28)31-26-22(27)16-30-33(25)26/h2-14,16,29,32H,15H2,1H3
InChIKeyWDOKGELZMFPYPD-UHFFFAOYSA-N
MW598.91 g/mol
LogP6.23
Rot. Bonds8

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

N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide (PubChem CID 21068213) has the molecular formula C26H21BrClN5O3S and a molecular weight of 598.91 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide
PubChem CID21068213
Molecular FormulaC26H21BrClN5O3S
Molecular Weight598.91 g/mol
Exact Mass597.02
IUPAC NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)cc2)cc1
InChIInChI=1S/C26H21BrClN5O3S/c1-36-19-10-12-20(13-11-19)37(34,35)32-18-8-6-17(7-9-18)15-29-25-14-24(21-4-2-3-5-23(21)28)31-26-22(27)16-30-33(25)26/h2-14,16,29,32H,15H2,1H3
InChIKeyWDOKGELZMFPYPD-UHFFFAOYSA-N
XLogP6.23
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide
CID 21068214
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-tert-butylbenzenesulfonamide
CID 21068222
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]naphthalene-2-sulfonamide
CID 21068357
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methylbenzenesulfonamide
CID 21068196
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 21068183
N-[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzenesulfonamide
CID 143440804
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-chlorobenzenesulfonamide
CID 21068263
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide
CID 21068292
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzenesulfonamide
CID 21067720
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
3-bromo-5-(2-chlorophenyl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10435170
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide
CID 21067880

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide (CID 21068213) is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)cc2)cc1.
What is the InChIKey of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is WDOKGELZMFPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClN5O3S/c1-36-19-10-12-20(13-11-19)37(34,35)32-18-8-6-17(7-9-18)15-29-25-14-24(21-4-2-3-5-23(21)28)31-26-22(27)16-30-33(25)26/h2-14,16,29,32H,15H2,1H3.
What are the key properties of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide?
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 598.91 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 21068213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).