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

C22H20BrCl2N5O2S — CID 21067787

IUPACN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C22H20BrCl2N5O2S/c1-29(33(31,32)20-10-5-4-9-18(20)25)12-6-11-26-21-13-19(15-7-2-3-8-17(15)24)28-22-16(23)14-27-30(21)22/h2-5,7-10,13-14,26H,6,11-12H2,1H3
InChIKeyKLQCZEUDTMMOHC-UHFFFAOYSA-N
MW569.31 g/mol
LogP5.59
Rot. Bonds8

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

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide (PubChem CID 21067787) has the molecular formula C22H20BrCl2N5O2S and a molecular weight of 569.31 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
PubChem CID21067787
Molecular FormulaC22H20BrCl2N5O2S
Molecular Weight569.31 g/mol
Exact Mass566.99
IUPAC NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C22H20BrCl2N5O2S/c1-29(33(31,32)20-10-5-4-9-18(20)25)12-6-11-26-21-13-19(15-7-2-3-8-17(15)24)28-22-16(23)14-27-30(21)22/h2-5,7-10,13-14,26H,6,11-12H2,1H3
InChIKeyKLQCZEUDTMMOHC-UHFFFAOYSA-N
XLogP5.59
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.31
LogP ≤ 55.59
H-Bond Donors ≤ 51
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]propyl]-2,3-dichloro-N-methylbenzenesulfonamide
CID 21067765
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-fluoro-N-methylbenzenesulfonamide
CID 21067795
4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide
CID 21066368
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide
CID 21067842
N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine
CID 21068400
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
CID 21067986
N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine
CID 21068443
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide
CID 21067938
tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
CID 21068496
N'-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylbutane-1,4-diamine;ethane
CID 143090193
3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
CID 21065805
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]propyl]-N-methyl-2-methylsulfonylbenzenesulfonamide
CID 21067998

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]-2-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide (CID 21067787) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide?
The InChIKey is KLQCZEUDTMMOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2N5O2S/c1-29(33(31,32)20-10-5-4-9-18(20)25)12-6-11-26-21-13-19(15-7-2-3-8-17(15)24)28-22-16(23)14-27-30(21)22/h2-5,7-10,13-14,26H,6,11-12H2,1H3.
What are the key properties of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide?
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide has a molecular weight of 569.31 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 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]-2-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 21067787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).