N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C23H26FN3O3S — CID 4164844

IUPACN-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H26FN3O3S/c1-31(29,30)26-20-13-9-16(10-14-20)21-15-22(17-7-11-19(24)12-8-17)27(25-21)23(28)18-5-3-2-4-6-18/h7-14,18,22,26H,2-6,15H2,1H3
InChIKeyIGQLXQIACPBUOG-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.46
Rot. Bonds5

About N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 4164844) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID4164844
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC NameN-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H26FN3O3S/c1-31(29,30)26-20-13-9-16(10-14-20)21-15-22(17-7-11-19(24)12-8-17)27(25-21)23(28)18-5-3-2-4-6-18/h7-14,18,22,26H,2-6,15H2,1H3
InChIKeyIGQLXQIACPBUOG-UHFFFAOYSA-N
XLogP4.46
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 4164844) is N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is IGQLXQIACPBUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-31(29,30)26-20-13-9-16(10-14-20)21-15-22(17-7-11-19(24)12-8-17)27(25-21)23(28)18-5-3-2-4-6-18/h7-14,18,22,26H,2-6,15H2,1H3.
What are the key properties of N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 443.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 4164844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).