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

C19H19F2N5O3S — CID 71711786

IUPAC2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(F)c(O[C@H]2CCCC[C@@H]2c2cn[nH]c2)cc1F
InChIInChI=1S/C19H19F2N5O3S/c20-14-8-18(30(27,28)26-19-5-6-22-11-23-19)15(21)7-17(14)29-16-4-2-1-3-13(16)12-9-24-25-10-12/h5-11,13,16H,1-4H2,(H,24,25)(H,22,23,26)/t13-,16+/m1/s1
InChIKeyWZMIGDNFIOFRSR-CJNGLKHVSA-N
MW435.46 g/mol
LogP3.38
Rot. Bonds6

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

2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71711786) has the molecular formula C19H19F2N5O3S and a molecular weight of 435.46 g/mol. Its IUPAC name is 2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71711786
Molecular FormulaC19H19F2N5O3S
Molecular Weight435.46 g/mol
Exact Mass435.12
IUPAC Name2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(F)c(O[C@H]2CCCC[C@@H]2c2cn[nH]c2)cc1F
InChIInChI=1S/C19H19F2N5O3S/c20-14-8-18(30(27,28)26-19-5-6-22-11-23-19)15(21)7-17(14)29-16-4-2-1-3-13(16)12-9-24-25-10-12/h5-11,13,16H,1-4H2,(H,24,25)(H,22,23,26)/t13-,16+/m1/s1
InChIKeyWZMIGDNFIOFRSR-CJNGLKHVSA-N
XLogP3.38
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155529277
(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155552658
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
3-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71719223
4-{[(1S*,2R*)-4,4-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-2,6-difluoro-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89962368
5-Ethyl-2-fluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963001
2,6-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963394
2,3-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963414
2,6-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963577
2-Fluoro-5-methyl-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963585
2-Fluoro-5-methyl-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963731

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 71711786) is 2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(F)c(O[C@H]2CCCC[C@@H]2c2cn[nH]c2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is WZMIGDNFIOFRSR-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H19F2N5O3S/c20-14-8-18(30(27,28)26-19-5-6-22-11-23-19)15(21)7-17(14)29-16-4-2-1-3-13(16)12-9-24-25-10-12/h5-11,13,16H,1-4H2,(H,24,25)(H,22,23,26)/t13-,16+/m1/s1.
What are the key properties of 2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 435.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[(1S,2R)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71711786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).