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

C34H35ClF4N4O4S — CID 139448697

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyridin-4-ylbenzenesulfonamide
SMILESCN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncc2)cc1Cl
InChIInChI=1S/C34H35ClF4N4O4S/c1-40-31-16-22(21-5-4-6-24(15-21)34(37,38)39)8-10-29(31)42-30-19-28(36)33(18-27(30)35)48(44,45)43(25-11-13-41-14-12-25)20-23-7-9-26(46-2)17-32(23)47-3/h4-7,9,11-15,17-19,22,29,31,40,42H,8,10,16,20H2,1-3H3/t22-,29-,31-/m0/s1
InChIKeyRJNXMUCNIQGUMG-ACXWPOHUSA-N
MW707.19 g/mol
LogP7.64
Rot. Bonds11

About 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

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 (PubChem CID 139448697) has the molecular formula C34H35ClF4N4O4S and a molecular weight of 707.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyridin-4-ylbenzenesulfonamide
PubChem CID139448697
Molecular FormulaC34H35ClF4N4O4S
Molecular Weight707.19 g/mol
Exact Mass706.20
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyridin-4-ylbenzenesulfonamide
SMILESCN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncc2)cc1Cl
InChIInChI=1S/C34H35ClF4N4O4S/c1-40-31-16-22(21-5-4-6-24(15-21)34(37,38)39)8-10-29(31)42-30-19-28(36)33(18-27(30)35)48(44,45)43(25-11-13-41-14-12-25)20-23-7-9-26(46-2)17-32(23)47-3/h4-7,9,11-15,17-19,22,29,31,40,42H,8,10,16,20H2,1-3H3/t22-,29-,31-/m0/s1
InChIKeyRJNXMUCNIQGUMG-ACXWPOHUSA-N
XLogP7.64
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.19
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139448351
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
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
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
4-[[(1R,3S,4S,6S)-4-amino-7,7-dichloro-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433503
[(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
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-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncc2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is RJNXMUCNIQGUMG-ACXWPOHUSA-N. The full InChI is InChI=1S/C34H35ClF4N4O4S/c1-40-31-16-22(21-5-4-6-24(15-21)34(37,38)39)8-10-29(31)42-30-19-28(36)33(18-27(30)35)48(44,45)43(25-11-13-41-14-12-25)20-23-7-9-26(46-2)17-32(23)47-3/h4-7,9,11-15,17-19,22,29,31,40,42H,8,10,16,20H2,1-3H3/t22-,29-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 707.19 g/mol, XLogP of 7.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139448697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).