N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide

C20H23FN4O2S — CID 67644997

IUPACN-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2cn(CCN(C)C)nc2NS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C20H23FN4O2S/c1-15-9-10-16(13-19(15)21)18-14-25(12-11-24(2)3)22-20(18)23-28(26,27)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,22,23)
InChIKeyMLKGBBQPEVBTDG-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.36
Rot. Bonds7

About N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide

N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67644997) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67644997
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC NameN-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2cn(CCN(C)C)nc2NS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C20H23FN4O2S/c1-15-9-10-16(13-19(15)21)18-14-25(12-11-24(2)3)22-20(18)23-28(26,27)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,22,23)
InChIKeyMLKGBBQPEVBTDG-UHFFFAOYSA-N
XLogP3.36
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylphenyl)-1-[(4-methylphenyl)sulfonyl]-1H-pyrazol-3-amine
CID 1256527
1-(1-Ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 6467767
1-(Benzenesulfonyl)-4-(4-fluoro-3-methylphenyl)pyrazol-3-amine
CID 935662
1-(Benzenesulfonyl)-4-(4-fluorophenyl)pyrazol-3-amine
CID 972834
1-(4-Fluorophenyl)sulfonyl-4-(4-methylphenyl)pyrazol-3-amine
CID 1256523
4-(4-Fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrazol-3-amine
CID 1258072
1-(Benzenesulfonyl)-4-(3-fluorophenyl)pyrazol-3-amine
CID 2986590
1-(4-Fluoro-3-methylphenyl)sulfonyl-4-(3-fluorophenyl)pyrazol-3-amine
CID 2989319
1-(4-Fluorophenyl)sulfonyl-4-phenylpyrazol-3-amine
CID 2990683
4-(3-Fluorophenyl)-1-[(4-fluorophenyl)sulfonyl]-1H-pyrazol-3-amine
CID 2992359
1-ethyl-N-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-3-methyl-1H-pyrazole-4-sulfonamide
CID 3461359
1-ethyl-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-sulfonamide
CID 16673861

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide (CID 67644997) is N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccc(-c2cn(CCN(C)C)nc2NS(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is MLKGBBQPEVBTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-15-9-10-16(13-19(15)21)18-14-25(12-11-24(2)3)22-20(18)23-28(26,27)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,22,23).
What are the key properties of N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide?
N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 402.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl]-4-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67644997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).