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

C23H26FN3O3S — CID 41049197

IUPACN-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)C3CCCCC3)[C@H](c3ccccc3F)C2)c1
InChIInChI=1S/C23H26FN3O3S/c1-31(29,30)26-18-11-7-10-17(14-18)21-15-22(19-12-5-6-13-20(19)24)27(25-21)23(28)16-8-3-2-4-9-16/h5-7,10-14,16,22,26H,2-4,8-9,15H2,1H3/t22-/m0/s1
InChIKeyFGEHRLPBCLHJCD-QFIPXVFZSA-N
MW443.54 g/mol
LogP4.46
Rot. Bonds5

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

N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 41049197) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID41049197
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC NameN-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)C3CCCCC3)[C@H](c3ccccc3F)C2)c1
InChIInChI=1S/C23H26FN3O3S/c1-31(29,30)26-18-11-7-10-17(14-18)21-15-22(19-12-5-6-13-20(19)24)27(25-21)23(28)16-8-3-2-4-9-16/h5-7,10-14,16,22,26H,2-4,8-9,15H2,1H3/t22-/m0/s1
InChIKeyFGEHRLPBCLHJCD-QFIPXVFZSA-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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Related Compounds

N-[3-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4285425
N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3253965
N-[3-[2-(cyclohexanecarbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 18553452
5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6977867
N-[3-[(3S)-3-(2-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043565
N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40785519
N-[4-[(3S)-2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049124
N-[3-[(3R)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150328
N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150327
N-[3-[2-acetyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3157399
N-[4-[(3R)-3-(2-fluorophenyl)-2-(2-methoxyacetyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967709
N-[3-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 12005788

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 41049197) is N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2=NN(C(=O)C3CCCCC3)[C@H](c3ccccc3F)C2)c1.
What is the InChIKey of N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is FGEHRLPBCLHJCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-31(29,30)26-18-11-7-10-17(14-18)21-15-22(19-12-5-6-13-20(19)24)27(25-21)23(28)16-8-3-2-4-9-16/h5-7,10-14,16,22,26H,2-4,8-9,15H2,1H3/t22-/m0/s1.
What are the key properties of N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-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-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 41049197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).