4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C22H25F2N5O3S — CID 149163682

IUPAC4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCn1nccc1[C@H]1CCCC[C@@]1(C)Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C22H25F2N5O3S/c1-3-29-18(7-11-27-29)15-6-4-5-9-22(15,2)32-19-12-17(24)20(13-16(19)23)33(30,31)28-21-8-10-25-14-26-21/h7-8,10-15H,3-6,9H2,1-2H3,(H,25,26,28)/t15-,22-/m1/s1
InChIKeyWXRUAAGLAIPRPN-IVZQSRNASA-N
MW477.54 g/mol
LogP4.27
Rot. Bonds7

About 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 149163682) has the molecular formula C22H25F2N5O3S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID149163682
Molecular FormulaC22H25F2N5O3S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCn1nccc1[C@H]1CCCC[C@@]1(C)Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C22H25F2N5O3S/c1-3-29-18(7-11-27-29)15-6-4-5-9-22(15,2)32-19-12-17(24)20(13-16(19)23)33(30,31)28-21-8-10-25-14-26-21/h7-8,10-15H,3-6,9H2,1-2H3,(H,25,26,28)/t15-,22-/m1/s1
InChIKeyWXRUAAGLAIPRPN-IVZQSRNASA-N
XLogP4.27
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 149163682) is 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is CCn1nccc1[C@H]1CCCC[C@@]1(C)Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F.
What is the InChIKey of 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is WXRUAAGLAIPRPN-IVZQSRNASA-N. The full InChI is InChI=1S/C22H25F2N5O3S/c1-3-29-18(7-11-27-29)15-6-4-5-9-22(15,2)32-19-12-17(24)20(13-16(19)23)33(30,31)28-21-8-10-25-14-26-21/h7-8,10-15H,3-6,9H2,1-2H3,(H,25,26,28)/t15-,22-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 477.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 149163682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).