N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide

C22H21ClN4O3S — CID 46394961

IUPACN-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2cnn3c(C)cc(C)nc23)cc1S(=O)(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C22H21ClN4O3S/c1-13-6-5-7-18(23)21(13)26-31(28,29)20-11-16(8-9-19(20)30-4)17-12-24-27-15(3)10-14(2)25-22(17)27/h5-12,26H,1-4H3
InChIKeyVOKVYSPXHXBKQW-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.78
Rot. Bonds5

About N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide

N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide (PubChem CID 46394961) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide
PubChem CID46394961
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC NameN-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2cnn3c(C)cc(C)nc23)cc1S(=O)(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C22H21ClN4O3S/c1-13-6-5-7-18(23)21(13)26-31(28,29)20-11-16(8-9-19(20)30-4)17-12-24-27-15(3)10-14(2)25-22(17)27/h5-12,26H,1-4H3
InChIKeyVOKVYSPXHXBKQW-UHFFFAOYSA-N
XLogP4.78
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxy-N-phenylbenzenesulfonamide
CID 46394970
N-(5-chloro-2-methoxyphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide
CID 50838835
N-(2,5-dimethoxyphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
CID 46394920
5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 46394947
N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
CID 50838604
ethyl 1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxyphenyl]sulfonylpiperidine-4-carboxylate
CID 50838625
N-(2,4-difluorophenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
CID 46394915
3-(3-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 6500069
N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
CID 50838627
3-[3-(diethylsulfamoyl)-4-methoxyphenyl]-N-(2,6-dimethylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134792
3-bromo-N-(2-chloro-6-methylphenyl)-4-methoxybenzenesulfonamide
CID 66256215
3-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255771

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide (CID 46394961) is N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide is COc1ccc(-c2cnn3c(C)cc(C)nc23)cc1S(=O)(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide?
The InChIKey is VOKVYSPXHXBKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-13-6-5-7-18(23)21(13)26-31(28,29)20-11-16(8-9-19(20)30-4)17-12-24-27-15(3)10-14(2)25-22(17)27/h5-12,26H,1-4H3.
What are the key properties of N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide?
N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide has a molecular weight of 456.96 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 46394961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).