[(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

C37H38ClF4N5O7S — CID 139433589

IUPAC[(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
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C(=O)O)C3CN(C)C3)cc2F)c(OC)c1
InChIInChI=1S/C37H38ClF4N5O7S/c1-45-19-26(20-45)47(36(48)49)30-14-23(22-5-4-6-25(13-22)37(40,41)42)8-10-31(30)54-33-17-29(39)34(16-28(33)38)55(50,51)46(35-11-12-43-21-44-35)18-24-7-9-27(52-2)15-32(24)53-3/h4-7,9,11-13,15-17,21,23,26,30-31H,8,10,14,18-20H2,1-3H3,(H,48,49)/t23-,30-,31-/m0/s1
InChIKeyNDPRIQWTOLVHNQ-ANZMCEIWSA-N
MW808.25 g/mol
LogP7.08
Rot. Bonds12

About [(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

[(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 (PubChem CID 139433589) has the molecular formula C37H38ClF4N5O7S and a molecular weight of 808.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139433589
Molecular FormulaC37H38ClF4N5O7S
Molecular Weight808.25 g/mol
Exact Mass807.21
IUPAC Name[(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
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C(=O)O)C3CN(C)C3)cc2F)c(OC)c1
InChIInChI=1S/C37H38ClF4N5O7S/c1-45-19-26(20-45)47(36(48)49)30-14-23(22-5-4-6-25(13-22)37(40,41)42)8-10-31(30)54-33-17-29(39)34(16-28(33)38)55(50,51)46(35-11-12-43-21-44-35)18-24-7-9-27(52-2)15-32(24)53-3/h4-7,9,11-13,15-17,21,23,26,30-31H,8,10,14,18-20H2,1-3H3,(H,48,49)/t23-,30-,31-/m0/s1
InChIKeyNDPRIQWTOLVHNQ-ANZMCEIWSA-N
XLogP7.08
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.25
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

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
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
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
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 139448652
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]-4-[[(4R)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134459244
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
N-[[6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-3-pyridinyl]-methylidene-oxo-λ6-sulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 153367569
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
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
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
5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 139433750

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(O[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C(=O)O)C3CN(C)C3)cc2F)c(OC)c1.
What is the InChIKey of [(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?
The InChIKey is NDPRIQWTOLVHNQ-ANZMCEIWSA-N. The full InChI is InChI=1S/C37H38ClF4N5O7S/c1-45-19-26(20-45)47(36(48)49)30-14-23(22-5-4-6-25(13-22)37(40,41)42)8-10-31(30)54-33-17-29(39)34(16-28(33)38)55(50,51)46(35-11-12-43-21-44-35)18-24-7-9-27(52-2)15-32(24)53-3/h4-7,9,11-13,15-17,21,23,26,30-31H,8,10,14,18-20H2,1-3H3,(H,48,49)/t23-,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 808.25 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139433589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).