N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide

C22H19N5O3S — CID 4085181

IUPACN-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccc(-n3cc(-c4ccncn4)cn3)cc2)cc1
InChIInChI=1S/C22H19N5O3S/c1-31(29,30)20-8-2-16(3-9-20)12-24-22(28)17-4-6-19(7-5-17)27-14-18(13-26-27)21-10-11-23-15-25-21/h2-11,13-15H,12H2,1H3,(H,24,28)
InChIKeyGMKSYNFJCGBAPJ-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.66
Rot. Bonds6

About N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide

N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide (PubChem CID 4085181) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide
PubChem CID4085181
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccc(-n3cc(-c4ccncn4)cn3)cc2)cc1
InChIInChI=1S/C22H19N5O3S/c1-31(29,30)20-8-2-16(3-9-20)12-24-22(28)17-4-6-19(7-5-17)27-14-18(13-26-27)21-10-11-23-15-25-21/h2-11,13-15H,12H2,1H3,(H,24,28)
InChIKeyGMKSYNFJCGBAPJ-UHFFFAOYSA-N
XLogP2.66
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide (CID 4085181) is N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide is CS(=O)(=O)c1ccc(CNC(=O)c2ccc(-n3cc(-c4ccncn4)cn3)cc2)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide?
The InChIKey is GMKSYNFJCGBAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-31(29,30)20-8-2-16(3-9-20)12-24-22(28)17-4-6-19(7-5-17)27-14-18(13-26-27)21-10-11-23-15-25-21/h2-11,13-15H,12H2,1H3,(H,24,28).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide?
N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide has a molecular weight of 433.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide is sourced from PubChem (CID 4085181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).