4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide

C23H27FN4O3S — CID 25024643

IUPAC4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCC1CN(Cc2cc(Cc3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3F)n2)CC(C)O1
InChIInChI=1S/C23H27FN4O3S/c1-16-13-27(14-17(2)31-16)15-19-11-20(10-18-6-4-3-5-7-18)28(26-19)23-9-8-21(12-22(23)24)32(25,29)30/h3-9,11-12,16-17H,10,13-15H2,1-2H3,(H2,25,29,30)
InChIKeyTVGLDIMQVZEGBB-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.86
Rot. Bonds6

About 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide

4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide (PubChem CID 25024643) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
PubChem CID25024643
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCC1CN(Cc2cc(Cc3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3F)n2)CC(C)O1
InChIInChI=1S/C23H27FN4O3S/c1-16-13-27(14-17(2)31-16)15-19-11-20(10-18-6-4-3-5-7-18)28(26-19)23-9-8-21(12-22(23)24)32(25,29)30/h3-9,11-12,16-17H,10,13-15H2,1-2H3,(H2,25,29,30)
InChIKeyTVGLDIMQVZEGBB-UHFFFAOYSA-N
XLogP2.86
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide (CID 25024643) is 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide is CC1CN(Cc2cc(Cc3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3F)n2)CC(C)O1.
What is the InChIKey of 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
The InChIKey is TVGLDIMQVZEGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-16-13-27(14-17(2)31-16)15-19-11-20(10-18-6-4-3-5-7-18)28(26-19)23-9-8-21(12-22(23)24)32(25,29)30/h3-9,11-12,16-17H,10,13-15H2,1-2H3,(H2,25,29,30).
What are the key properties of 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide?
4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide has a molecular weight of 458.56 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 25024643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).