N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide

C22H21ClN4O2S — CID 50838604

IUPACN-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(C)n2ncc(-c3ccc(C)c(S(=O)(=O)NCc4cccc(Cl)c4)c3)c2n1
InChIInChI=1S/C22H21ClN4O2S/c1-14-7-8-18(20-13-24-27-16(3)9-15(2)26-22(20)27)11-21(14)30(28,29)25-12-17-5-4-6-19(23)10-17/h4-11,13,25H,12H2,1-3H3
InChIKeyGQOPCTBRMHTJJJ-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.45
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide

N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide (PubChem CID 50838604) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
PubChem CID50838604
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC NameN-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(C)n2ncc(-c3ccc(C)c(S(=O)(=O)NCc4cccc(Cl)c4)c3)c2n1
InChIInChI=1S/C22H21ClN4O2S/c1-14-7-8-18(20-13-24-27-16(3)9-15(2)26-22(20)27)11-21(14)30(28,29)25-12-17-5-4-6-19(23)10-17/h4-11,13,25H,12H2,1-3H3
InChIKeyGQOPCTBRMHTJJJ-UHFFFAOYSA-N
XLogP4.45
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide (CID 50838604) is N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide is Cc1cc(C)n2ncc(-c3ccc(C)c(S(=O)(=O)NCc4cccc(Cl)c4)c3)c2n1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is GQOPCTBRMHTJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-14-7-8-18(20-13-24-27-16(3)9-15(2)26-22(20)27)11-21(14)30(28,29)25-12-17-5-4-6-19(23)10-17/h4-11,13,25H,12H2,1-3H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 440.96 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 50838604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).