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

C26H21BrClN5O2S — CID 21068214

IUPACN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)cc2)cc1
InChIInChI=1S/C26H21BrClN5O2S/c1-17-6-12-20(13-7-17)36(34,35)32-19-10-8-18(9-11-19)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
InChIKeyGBSVUACCIDSXLD-UHFFFAOYSA-N
MW582.91 g/mol
LogP6.53
Rot. Bonds7

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

N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 21068214) has the molecular formula C26H21BrClN5O2S and a molecular weight of 582.91 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID21068214
Molecular FormulaC26H21BrClN5O2S
Molecular Weight582.91 g/mol
Exact Mass581.03
IUPAC NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)cc2)cc1
InChIInChI=1S/C26H21BrClN5O2S/c1-17-6-12-20(13-7-17)36(34,35)32-19-10-8-18(9-11-19)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
InChIKeyGBSVUACCIDSXLD-UHFFFAOYSA-N
XLogP6.53
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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]-3-methylbenzenesulfonamide
CID 21068196
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide
CID 21068213
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]-3,4-difluorobenzenesulfonamide
CID 21068183
N-[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzenesulfonamide
CID 143440804
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 21067490
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,6-difluorobenzenesulfonamide
CID 21068160
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

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-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide (CID 21068214) is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(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-methylbenzenesulfonamide?
The InChIKey is GBSVUACCIDSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClN5O2S/c1-17-6-12-20(13-7-17)36(34,35)32-19-10-8-18(9-11-19)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-methylbenzenesulfonamide?
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 582.91 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylbenzenesulfonamide is sourced from PubChem (CID 21068214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).