2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

C20H26FN5O3S — CID 134611849

IUPAC2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@@H]1CCCC[C@H]1C1CNNC1
InChIInChI=1S/C20H26FN5O3S/c1-13-8-19(30(27,28)26-20-6-7-22-12-23-20)16(21)9-18(13)29-17-5-3-2-4-15(17)14-10-24-25-11-14/h6-9,12,14-15,17,24-25H,2-5,10-11H2,1H3,(H,22,23,26)/t15-,17+/m0/s1
InChIKeyLQQKWDIMSLIMED-DOTOQJQBSA-N
MW435.53 g/mol
LogP2.39
Rot. Bonds6

About 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134611849) has the molecular formula C20H26FN5O3S and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134611849
Molecular FormulaC20H26FN5O3S
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@@H]1CCCC[C@H]1C1CNNC1
InChIInChI=1S/C20H26FN5O3S/c1-13-8-19(30(27,28)26-20-6-7-22-12-23-20)16(21)9-18(13)29-17-5-3-2-4-15(17)14-10-24-25-11-14/h6-9,12,14-15,17,24-25H,2-5,10-11H2,1H3,(H,22,23,26)/t15-,17+/m0/s1
InChIKeyLQQKWDIMSLIMED-DOTOQJQBSA-N
XLogP2.39
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-difluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711783
4-[(1S,2R)-4,4-difluoro-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711937
2-fluoro-5-methyl-4-[(1R,2R)-1-methyl-2-(1H-pyrazol-4-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 147260705
4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134611835
4-[(1S,2R)-2-(3-aminopyrazolidin-4-yl)cyclohexyl]oxy-3-ethyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 134611831
4-[(1S,2R)-2-(5-amino-1H-pyrazol-4-yl)cyclohexyl]oxy-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711866
4-[(1R,2R)-2-(2-ethylpyrazol-3-yl)-1-methylcyclohexyl]oxy-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 149163682
2-fluoro-3-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 142722053
2-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 141412020
4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71717502
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841501
6-tert-butyl-5-methoxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 166648188

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 134611849) is 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@@H]1CCCC[C@H]1C1CNNC1.
What is the InChIKey of 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is LQQKWDIMSLIMED-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H26FN5O3S/c1-13-8-19(30(27,28)26-20-6-7-22-12-23-20)16(21)9-18(13)29-17-5-3-2-4-15(17)14-10-24-25-11-14/h6-9,12,14-15,17,24-25H,2-5,10-11H2,1H3,(H,22,23,26)/t15-,17+/m0/s1.
What are the key properties of 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 435.53 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-4-[(1R,2S)-2-pyrazolidin-4-ylcyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134611849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).