4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide

C22H27FN4O3S — CID 25024062

IUPAC4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCCN(CCO)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C22H27FN4O3S/c1-3-26(9-10-28)15-18-13-19(12-17-6-4-5-16(2)11-17)27(25-18)22-8-7-20(14-21(22)23)31(24,29)30/h4-8,11,13-14,28H,3,9-10,12,15H2,1-2H3,(H2,24,29,30)
InChIKeySAICSKXVABAHLM-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.37
Rot. Bonds9

About 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide

4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide (PubChem CID 25024062) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
PubChem CID25024062
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCCN(CCO)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C22H27FN4O3S/c1-3-26(9-10-28)15-18-13-19(12-17-6-4-5-16(2)11-17)27(25-18)22-8-7-20(14-21(22)23)31(24,29)30/h4-8,11,13-14,28H,3,9-10,12,15H2,1-2H3,(H2,24,29,30)
InChIKeySAICSKXVABAHLM-UHFFFAOYSA-N
XLogP2.37
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide (CID 25024062) is 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide is CCN(CCO)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.
What is the InChIKey of 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The InChIKey is SAICSKXVABAHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-3-26(9-10-28)15-18-13-19(12-17-6-4-5-16(2)11-17)27(25-18)22-8-7-20(14-21(22)23)31(24,29)30/h4-8,11,13-14,28H,3,9-10,12,15H2,1-2H3,(H2,24,29,30).
What are the key properties of 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide has a molecular weight of 446.55 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 25024062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).