N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide

C37H44ClFN6O5S — CID 159127246

IUPACN-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4cccc(C)c4)C[C@@H]3N(C)C(=O)CN(C)C)cc2F)c(OC)c1
InChIInChI=1S/C37H44ClFN6O5S/c1-24-8-7-9-25(16-24)26-11-13-31(33(17-26)44(4)37(46)22-43(2)3)42-32-20-30(39)35(19-29(32)38)51(47,48)45(36-14-15-40-23-41-36)21-27-10-12-28(49-5)18-34(27)50-6/h7-10,12,14-16,18-20,23,26,31,33,42H,11,13,17,21-22H2,1-6H3/t26-,31-,33-/m0/s1
InChIKeyCFRCPXWGVPIWFN-CTVJOPNHSA-N
MW739.31 g/mol
LogP6.13
Rot. Bonds13

About N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide

N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 159127246) has the molecular formula C37H44ClFN6O5S and a molecular weight of 739.31 g/mol. Its IUPAC name is N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide
PubChem CID159127246
Molecular FormulaC37H44ClFN6O5S
Molecular Weight739.31 g/mol
Exact Mass738.28
IUPAC NameN-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4cccc(C)c4)C[C@@H]3N(C)C(=O)CN(C)C)cc2F)c(OC)c1
InChIInChI=1S/C37H44ClFN6O5S/c1-24-8-7-9-25(16-24)26-11-13-31(33(17-26)44(4)37(46)22-43(2)3)42-32-20-30(39)35(19-29(32)38)51(47,48)45(36-14-15-40-23-41-36)21-27-10-12-28(49-5)18-34(27)50-6/h7-10,12,14-16,18-20,23,26,31,33,42H,11,13,17,21-22H2,1-6H3/t26-,31-,33-/m0/s1
InChIKeyCFRCPXWGVPIWFN-CTVJOPNHSA-N
XLogP6.13
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.31
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide with MolForge

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Related Compounds

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
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433574
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-[[(3S,4S,6S)-4-amino-7,7-dichloro-6-(3-methylphenyl)-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 158238142
N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 139444112
N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 160962260
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-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyridin-4-ylbenzenesulfonamide
CID 139448697
4-[[(1S,2S,4R)-2-amino-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433757
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
[(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
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
The IUPAC name of N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide (CID 159127246) is N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide.
What is the SMILES notation for N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
The canonical SMILES for N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4cccc(C)c4)C[C@@H]3N(C)C(=O)CN(C)C)cc2F)c(OC)c1.
What is the InChIKey of N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
The InChIKey is CFRCPXWGVPIWFN-CTVJOPNHSA-N. The full InChI is InChI=1S/C37H44ClFN6O5S/c1-24-8-7-9-25(16-24)26-11-13-31(33(17-26)44(4)37(46)22-43(2)3)42-32-20-30(39)35(19-29(32)38)51(47,48)45(36-14-15-40-23-41-36)21-27-10-12-28(49-5)18-34(27)50-6/h7-10,12,14-16,18-20,23,26,31,33,42H,11,13,17,21-22H2,1-6H3/t26-,31-,33-/m0/s1.
What are the key properties of N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 739.31 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-(3-methylphenyl)cyclohexyl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 159127246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).