methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate

C30H32FN5O7S — CID 122677984

IUPACmethyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(F)cc1OC1CCCC1c1ccnn1C
InChIInChI=1S/C30H32FN5O7S/c1-35-24(10-13-34-35)21-6-5-7-25(21)43-27-16-23(31)28(15-22(27)30(37)42-4)44(38,39)36(29-11-12-32-18-33-29)17-19-8-9-20(40-2)14-26(19)41-3/h8-16,18,21,25H,5-7,17H2,1-4H3
InChIKeySSEYMPJCWWRPTC-UHFFFAOYSA-N
MW625.68 g/mol
LogP4.26
Rot. Bonds11

About methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate

methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate (PubChem CID 122677984) has the molecular formula C30H32FN5O7S and a molecular weight of 625.68 g/mol. Its IUPAC name is methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate
PubChem CID122677984
Molecular FormulaC30H32FN5O7S
Molecular Weight625.68 g/mol
Exact Mass625.20
IUPAC Namemethyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(F)cc1OC1CCCC1c1ccnn1C
InChIInChI=1S/C30H32FN5O7S/c1-35-24(10-13-34-35)21-6-5-7-25(21)43-27-16-23(31)28(15-22(27)30(37)42-4)44(38,39)36(29-11-12-32-18-33-29)17-19-8-9-20(40-2)14-26(19)41-3/h8-16,18,21,25H,5-7,17H2,1-4H3
InChIKeySSEYMPJCWWRPTC-UHFFFAOYSA-N
XLogP4.26
TPSA134.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 126686366
4-amino-5-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 146524816
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 146293275
2,5-difluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CID 71711783
[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluorophenoxy]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-(1-methylazetidin-3-yl)carbamic acid
CID 139433589
4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 134602589
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(4R)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134459244
5-chloro-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765
tert-butyl N-(azetidin-3-yl)-N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluorophenoxy]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139433595
4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139448351
4-[[(R)-amino-(5-chloro-2-fluorophenyl)methyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134602329
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429706

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate?
The IUPAC name of methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate (CID 122677984) is methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate.
What is the SMILES notation for methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate?
The canonical SMILES for methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate is COC(=O)c1cc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(F)cc1OC1CCCC1c1ccnn1C.
What is the InChIKey of methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate?
The InChIKey is SSEYMPJCWWRPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O7S/c1-35-24(10-13-34-35)21-6-5-7-25(21)43-27-16-23(31)28(15-22(27)30(37)42-4)44(38,39)36(29-11-12-32-18-33-29)17-19-8-9-20(40-2)14-26(19)41-3/h8-16,18,21,25H,5-7,17H2,1-4H3.
What are the key properties of methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate?
methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate has a molecular weight of 625.68 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate is sourced from PubChem (CID 122677984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).