3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide

C22H27FN4O3S — CID 25026819

IUPAC3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCOCCN(C)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C22H27FN4O3S/c1-16-5-4-6-17(11-16)12-19-13-18(15-26(2)9-10-30-3)25-27(19)22-8-7-20(14-21(22)23)31(24,28)29/h4-8,11,13-14H,9-10,12,15H2,1-3H3,(H2,24,28,29)
InChIKeyLUTSNOWGIVHYFU-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.64
Rot. Bonds9

About 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide

3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 25026819) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID25026819
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCOCCN(C)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C22H27FN4O3S/c1-16-5-4-6-17(11-16)12-19-13-18(15-26(2)9-10-30-3)25-27(19)22-8-7-20(14-21(22)23)31(24,28)29/h4-8,11,13-14H,9-10,12,15H2,1-3H3,(H2,24,28,29)
InChIKeyLUTSNOWGIVHYFU-UHFFFAOYSA-N
XLogP2.64
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (CID 25026819) is 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is COCCN(C)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is LUTSNOWGIVHYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-16-5-4-6-17(11-16)12-19-13-18(15-26(2)9-10-30-3)25-27(19)22-8-7-20(14-21(22)23)31(24,28)29/h4-8,11,13-14H,9-10,12,15H2,1-3H3,(H2,24,28,29).
What are the key properties of 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 446.55 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 25026819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).