2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

C21H24FN5O3S — CID 147260705

IUPAC2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@]1(C)CCCC[C@@H]1c1cn[nH]c1
InChIInChI=1S/C21H24FN5O3S/c1-14-9-19(31(28,29)27-20-6-8-23-13-24-20)17(22)10-18(14)30-21(2)7-4-3-5-16(21)15-11-25-26-12-15/h6,8-13,16H,3-5,7H2,1-2H3,(H,25,26)(H,23,24,27)/t16-,21-/m1/s1
InChIKeyCOMMUBNTDDBDPA-IIBYNOLFSA-N
MW445.52 g/mol
LogP3.94
Rot. Bonds6

About 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 147260705) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID147260705
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@]1(C)CCCC[C@@H]1c1cn[nH]c1
InChIInChI=1S/C21H24FN5O3S/c1-14-9-19(31(28,29)27-20-6-8-23-13-24-20)17(22)10-18(14)30-21(2)7-4-3-5-16(21)15-11-25-26-12-15/h6,8-13,16H,3-5,7H2,1-2H3,(H,25,26)(H,23,24,27)/t16-,21-/m1/s1
InChIKeyCOMMUBNTDDBDPA-IIBYNOLFSA-N
XLogP3.94
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 147260705) is 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@]1(C)CCCC[C@@H]1c1cn[nH]c1.
What is the InChIKey of 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is COMMUBNTDDBDPA-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-14-9-19(31(28,29)27-20-6-8-23-13-24-20)17(22)10-18(14)30-21(2)7-4-3-5-16(21)15-11-25-26-12-15/h6,8-13,16H,3-5,7H2,1-2H3,(H,25,26)(H,23,24,27)/t16-,21-/m1/s1.
What are the key properties of 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 445.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 147260705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).