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

C24H31FN4O3S — CID 25024061

IUPAC3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCCCN(CCOC)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C24H31FN4O3S/c1-4-10-28(11-12-32-3)17-20-15-21(14-19-7-5-6-18(2)13-19)29(27-20)24-9-8-22(16-23(24)25)33(26,30)31/h5-9,13,15-16H,4,10-12,14,17H2,1-3H3,(H2,26,30,31)
InChIKeyUBTYLZHEFGDMRH-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.42
Rot. Bonds11

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

3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 25024061) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID25024061
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC Name3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCCCN(CCOC)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C24H31FN4O3S/c1-4-10-28(11-12-32-3)17-20-15-21(14-19-7-5-6-18(2)13-19)29(27-20)24-9-8-22(16-23(24)25)33(26,30)31/h5-9,13,15-16H,4,10-12,14,17H2,1-3H3,(H2,26,30,31)
InChIKeyUBTYLZHEFGDMRH-UHFFFAOYSA-N
XLogP3.42
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.42
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(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (CID 25024061) is 3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is CCCN(CCOC)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is UBTYLZHEFGDMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-4-10-28(11-12-32-3)17-20-15-21(14-19-7-5-6-18(2)13-19)29(27-20)24-9-8-22(16-23(24)25)33(26,30)31/h5-9,13,15-16H,4,10-12,14,17H2,1-3H3,(H2,26,30,31).
What are the key properties of 3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
3-fluoro-4-[3-[[2-methoxyethyl(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 474.60 g/mol, XLogP of 3.42, 11 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(propyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 25024061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).