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

C19H20ClFN6O3S — CID 71711866

IUPAC4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNc1[nH]ncc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C19H20ClFN6O3S/c20-13-7-17(31(28,29)27-18-5-6-23-10-24-18)14(21)8-16(13)30-15-4-2-1-3-11(15)12-9-25-26-19(12)22/h5-11,15H,1-4H2,(H3,22,25,26)(H,23,24,27)/t11-,15+/m1/s1
InChIKeyCJMUFHURMBQSKK-ABAIWWIYSA-N
MW466.93 g/mol
LogP3.48
Rot. Bonds6

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

4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71711866) has the molecular formula C19H20ClFN6O3S and a molecular weight of 466.93 g/mol. Its IUPAC name is 4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71711866
Molecular FormulaC19H20ClFN6O3S
Molecular Weight466.93 g/mol
Exact Mass466.10
IUPAC Name4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNc1[nH]ncc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C19H20ClFN6O3S/c20-13-7-17(31(28,29)27-18-5-6-23-10-24-18)14(21)8-16(13)30-15-4-2-1-3-11(15)12-9-25-26-19(12)22/h5-11,15H,1-4H2,(H3,22,25,26)(H,23,24,27)/t11-,15+/m1/s1
InChIKeyCJMUFHURMBQSKK-ABAIWWIYSA-N
XLogP3.48
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 71711866) is 4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is Nc1[nH]ncc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is CJMUFHURMBQSKK-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H20ClFN6O3S/c20-13-7-17(31(28,29)27-18-5-6-23-10-24-18)14(21)8-16(13)30-15-4-2-1-3-11(15)12-9-25-26-19(12)22/h5-11,15H,1-4H2,(H3,22,25,26)(H,23,24,27)/t11-,15+/m1/s1.
What are the key properties of 4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 466.93 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71711866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).