3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide

C22H27FN4O2S — CID 56571360

IUPAC3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H27FN4O2S/c1-26(2)30(28,29)21-8-4-6-17(14-21)16-27(3)13-5-7-20-15-22(25-24-20)18-9-11-19(23)12-10-18/h4,6,8-12,14-15H,5,7,13,16H2,1-3H3,(H,24,25)
InChIKeyQCAYSGRQUBAXMA-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.53
Rot. Bonds9

About 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide

3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 56571360) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID56571360
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H27FN4O2S/c1-26(2)30(28,29)21-8-4-6-17(14-21)16-27(3)13-5-7-20-15-22(25-24-20)18-9-11-19(23)12-10-18/h4,6,8-12,14-15H,5,7,13,16H2,1-3H3,(H,24,25)
InChIKeyQCAYSGRQUBAXMA-UHFFFAOYSA-N
XLogP3.53
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,5-diphenyl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide
CID 56659731
N-[2-(5-benzyl-3-phenyl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide
CID 56680214
N-cyclopropyl-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide
CID 164613623
3-(6-fluoro-1H-indazol-3-yl)-N-phenylbenzenesulfonamide
CID 164619084
N-cyclohexyl-3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide
CID 164628813
4-(3-naphthalen-1-yl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 1482150
4-Methylbenzenesulfonic acid;5-methyl-3-(4-methylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 44385346
N-(3,5-dimethylphenyl)-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 50792315
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 53325446
2-(Benzenesulfonyl)-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 139400904
3-(6-fluoro-1H-indazol-3-yl)benzenesulfonamide
CID 155424834
3-(6-fluoro-1H-indazol-3-yl)-N-(4-methylphenyl)benzenesulfonamide
CID 164614344

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide (CID 56571360) is 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)Cc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QCAYSGRQUBAXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-26(2)30(28,29)21-8-4-6-17(14-21)16-27(3)13-5-7-20-15-22(25-24-20)18-9-11-19(23)12-10-18/h4,6,8-12,14-15H,5,7,13,16H2,1-3H3,(H,24,25).
What are the key properties of 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 430.55 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 56571360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).