N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide

C22H25N3O3S — CID 55707242

IUPACN-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C)n(-c2ccc(CCNC(=O)c3cc(S(C)(=O)=O)ccc3C)cc2)n1
InChIInChI=1S/C22H25N3O3S/c1-15-5-10-20(29(4,27)28)14-21(15)22(26)23-12-11-18-6-8-19(9-7-18)25-17(3)13-16(2)24-25/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)
InChIKeyUUTIQKDOYUTOFO-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.17
Rot. Bonds6

About N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide

N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide (PubChem CID 55707242) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide
PubChem CID55707242
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C)n(-c2ccc(CCNC(=O)c3cc(S(C)(=O)=O)ccc3C)cc2)n1
InChIInChI=1S/C22H25N3O3S/c1-15-5-10-20(29(4,27)28)14-21(15)22(26)23-12-11-18-6-8-19(9-7-18)25-17(3)13-16(2)24-25/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)
InChIKeyUUTIQKDOYUTOFO-UHFFFAOYSA-N
XLogP3.17
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 55707293
N-[3-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-3-oxopropyl]-2-methylbenzamide
CID 46476253
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 46476583
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 46466291
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 46476246
4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412823
2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propane-1-sulfonamide
CID 47071864
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-phenoxypyridine-3-carboxamide
CID 55723951
N-[2-[4-(3,5-dimethylpyrazol-1-yl)sulfonylphenyl]ethyl]acetamide
CID 70638199
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55723880
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 46476584

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide (CID 55707242) is N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide is Cc1cc(C)n(-c2ccc(CCNC(=O)c3cc(S(C)(=O)=O)ccc3C)cc2)n1.
What is the InChIKey of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is UUTIQKDOYUTOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-5-10-20(29(4,27)28)14-21(15)22(26)23-12-11-18-6-8-19(9-7-18)25-17(3)13-16(2)24-25/h5-10,13-14H,11-12H2,1-4H3,(H,23,26).
What are the key properties of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide?
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 411.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 55707242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).