2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide

C21H19FN4O3S — CID 55892666

IUPAC2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)cc2F)n1
InChIInChI=1S/C21H19FN4O3S/c1-14-9-15(2)26(25-14)20-8-7-18(10-19(20)22)24-21(27)13-30(28,29)12-17-5-3-16(11-23)4-6-17/h3-10H,12-13H2,1-2H3,(H,24,27)
InChIKeyTVFCJVRQWKROFO-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.05
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide

2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide (PubChem CID 55892666) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide
PubChem CID55892666
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)cc2F)n1
InChIInChI=1S/C21H19FN4O3S/c1-14-9-15(2)26(25-14)20-8-7-18(10-19(20)22)24-21(27)13-30(28,29)12-17-5-3-16(11-23)4-6-17/h3-10H,12-13H2,1-2H3,(H,24,27)
InChIKeyTVFCJVRQWKROFO-UHFFFAOYSA-N
XLogP3.05
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 46488526
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 55759563
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide
CID 119731551
2-[(4-cyanophenyl)methylsulfonyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 46489210
N-(5-acetamido-2-methoxyphenyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 46490267
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119731550
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide
CID 119731535
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]propanamide
CID 55891636
3-[(3-bromophenyl)sulfonylamino]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]propanamide
CID 55950292
2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide
CID 55877063
(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylpentanamide
CID 119731557
1-cyclopropyl-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-1-(2-hydroxyethyl)urea
CID 110896865

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide (CID 55892666) is 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide is Cc1cc(C)n(-c2ccc(NC(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)cc2F)n1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide?
The InChIKey is TVFCJVRQWKROFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-14-9-15(2)26(25-14)20-8-7-18(10-19(20)22)24-21(27)13-30(28,29)12-17-5-3-16(11-23)4-6-17/h3-10H,12-13H2,1-2H3,(H,24,27).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide?
2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl]-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide is sourced from PubChem (CID 55892666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).