4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide

C20H20F3N5O3S — CID 71711937

IUPAC4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CC(F)(F)C[C@@H]1c1ccnn1C
InChIInChI=1S/C20H20F3N5O3S/c1-12-7-18(32(29,30)27-19-4-5-24-11-25-19)14(21)8-16(12)31-17-10-20(22,23)9-13(17)15-3-6-26-28(15)2/h3-8,11,13,17H,9-10H2,1-2H3,(H,24,25,27)/t13-,17+/m1/s1
InChIKeySLNXUOYNSHWREB-DYVFJYSZSA-N
MW467.47 g/mol
LogP3.42
Rot. Bonds6

About 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide

4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71711937) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71711937
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CC(F)(F)C[C@@H]1c1ccnn1C
InChIInChI=1S/C20H20F3N5O3S/c1-12-7-18(32(29,30)27-19-4-5-24-11-25-19)14(21)8-16(12)31-17-10-20(22,23)9-13(17)15-3-6-26-28(15)2/h3-8,11,13,17H,9-10H2,1-2H3,(H,24,25,27)/t13-,17+/m1/s1
InChIKeySLNXUOYNSHWREB-DYVFJYSZSA-N
XLogP3.42
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-difluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711783
2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 134611849
5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfinamide
CID 129120685
4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 149163682
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841501
2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 147260705
4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711866
methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate
CID 122677984
2-fluoro-3-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 142722053
2-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 141412020
4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134611835
6-tert-butyl-5-methoxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 166648188

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide (CID 71711937) is 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CC(F)(F)C[C@@H]1c1ccnn1C.
What is the InChIKey of 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is SLNXUOYNSHWREB-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-12-7-18(32(29,30)27-19-4-5-24-11-25-19)14(21)8-16(12)31-17-10-20(22,23)9-13(17)15-3-6-26-28(15)2/h3-8,11,13,17H,9-10H2,1-2H3,(H,24,25,27)/t13-,17+/m1/s1.
What are the key properties of 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 467.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71711937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).