N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C29H31F2N5O5S — CID 126686366

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCn1nccc1C1CCCC1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(F)c1F
InChIInChI=1S/C29H31F2N5O5S/c1-4-35-22(12-15-34-35)21-6-5-7-23(21)41-24-10-11-26(29(31)28(24)30)42(37,38)36(27-13-14-32-18-33-27)17-19-8-9-20(39-2)16-25(19)40-3/h8-16,18,21,23H,4-7,17H2,1-3H3
InChIKeyZMIFHUIVTWWRQW-UHFFFAOYSA-N
MW599.66 g/mol
LogP5.10
Rot. Bonds11

About N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 126686366) has the molecular formula C29H31F2N5O5S and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID126686366
Molecular FormulaC29H31F2N5O5S
Molecular Weight599.66 g/mol
Exact Mass599.20
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCn1nccc1C1CCCC1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(F)c1F
InChIInChI=1S/C29H31F2N5O5S/c1-4-35-22(12-15-34-35)21-6-5-7-23(21)41-24-10-11-26(29(31)28(24)30)42(37,38)36(27-13-14-32-18-33-27)17-19-8-9-20(39-2)16-25(19)40-3/h8-16,18,21,23H,4-7,17H2,1-3H3
InChIKeyZMIFHUIVTWWRQW-UHFFFAOYSA-N
XLogP5.10
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 5-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-4-fluoro-2-[2-(2-methylpyrazol-3-yl)cyclopentyl]oxybenzoate
CID 122677984
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
5-chloro-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765
2-chloro-6-[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 148846725
1-cyclopropyl-2-(1,1-difluoroethyl)-4-ethylbenzene;N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethane
CID 167488319
4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139448351
[(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
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
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-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433713
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

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 126686366) is N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is CCn1nccc1C1CCCC1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(F)c1F.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is ZMIFHUIVTWWRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O5S/c1-4-35-22(12-15-34-35)21-6-5-7-23(21)41-24-10-11-26(29(31)28(24)30)42(37,38)36(27-13-14-32-18-33-27)17-19-8-9-20(39-2)16-25(19)40-3/h8-16,18,21,23H,4-7,17H2,1-3H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 599.66 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-ethylpyrazol-3-yl)cyclopentyl]oxy-2,3-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 126686366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).