4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C22H25F2N5O3S — CID 152856587

IUPAC4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCn1nccc1[C@H]1CCCC[C@@]1(C)Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIInChI=1S/C22H25F2N5O3S/c1-3-29-19(7-11-27-29)16-6-4-5-9-22(16,2)32-15-12-17(23)21(18(24)13-15)33(30,31)28-20-8-10-25-14-26-20/h7-8,10-14,16H,3-6,9H2,1-2H3,(H,25,26,28)/t16-,22-/m1/s1
InChIKeyTWRSWFSAGVQONS-OPAMFIHVSA-N
MW477.54 g/mol
LogP4.27
Rot. Bonds7

About 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 152856587) 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-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID152856587
Molecular FormulaC22H25F2N5O3S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCn1nccc1[C@H]1CCCC[C@@]1(C)Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIInChI=1S/C22H25F2N5O3S/c1-3-29-19(7-11-27-29)16-6-4-5-9-22(16,2)32-15-12-17(23)21(18(24)13-15)33(30,31)28-20-8-10-25-14-26-20/h7-8,10-14,16H,3-6,9H2,1-2H3,(H,25,26,28)/t16-,22-/m1/s1
InChIKeyTWRSWFSAGVQONS-OPAMFIHVSA-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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Related Compounds

Ds-1971
CID 71711862
(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155518443
(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155536553
5-chloro-4-[4-chloro-2-(1-methyl-1H-pyrazol-5-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841501
2,5-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 71711783
2,5-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 71711785
5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71717458
3-cyano-4-[3-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]-N-(5-fluoropyridin-2-yl)benzenesulfonamide
CID 71717992
3-chloro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71718040
3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71719223
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71719244
3-cyano-4-[4-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71719984

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 152856587) is 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is CCn1nccc1[C@H]1CCCC[C@@]1(C)Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1.
What is the InChIKey of 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is TWRSWFSAGVQONS-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H25F2N5O3S/c1-3-29-19(7-11-27-29)16-6-4-5-9-22(16,2)32-15-12-17(23)21(18(24)13-15)33(30,31)28-20-8-10-25-14-26-20/h7-8,10-14,16H,3-6,9H2,1-2H3,(H,25,26,28)/t16-,22-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,6-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-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 152856587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).