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

C23H27F3N4O3S — CID 25024063

IUPAC4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(CCO)CC(C)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C23H27F3N4O3S/c1-16-4-3-5-17(10-16)11-19-12-18(14-29(8-9-31)15-23(2,25)26)28-30(19)22-7-6-20(13-21(22)24)34(27,32)33/h3-7,10,12-13,31H,8-9,11,14-15H2,1-2H3,(H2,27,32,33)
InChIKeyWICQCCCBCDQCAC-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.01
Rot. Bonds10

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

4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide (PubChem CID 25024063) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
PubChem CID25024063
Molecular FormulaC23H27F3N4O3S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC Name4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(CCO)CC(C)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C23H27F3N4O3S/c1-16-4-3-5-17(10-16)11-19-12-18(14-29(8-9-31)15-23(2,25)26)28-30(19)22-7-6-20(13-21(22)24)34(27,32)33/h3-7,10,12-13,31H,8-9,11,14-15H2,1-2H3,(H2,27,32,33)
InChIKeyWICQCCCBCDQCAC-UHFFFAOYSA-N
XLogP3.01
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide (CID 25024063) is 4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide is Cc1cccc(Cc2cc(CN(CCO)CC(C)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The InChIKey is WICQCCCBCDQCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c1-16-4-3-5-17(10-16)11-19-12-18(14-29(8-9-31)15-23(2,25)26)28-30(19)22-7-6-20(13-21(22)24)34(27,32)33/h3-7,10,12-13,31H,8-9,11,14-15H2,1-2H3,(H2,27,32,33).
What are the key properties of 4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide has a molecular weight of 496.56 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 25024063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).