4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C32H32ClF4N5O4S — CID 139448351

IUPAC4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CCC(c4ccccc4C(F)(F)F)CC3N)cc2F)c(OC)c1
InChIInChI=1S/C32H32ClF4N5O4S/c1-45-21-9-7-20(29(14-21)46-2)17-42(31-11-12-39-18-40-31)47(43,44)30-15-24(33)28(16-25(30)34)41-27-10-8-19(13-26(27)38)22-5-3-4-6-23(22)32(35,36)37/h3-7,9,11-12,14-16,18-19,26-27,41H,8,10,13,17,38H2,1-2H3
InChIKeyBMCGICRNPDEHBJ-UHFFFAOYSA-N
MW694.15 g/mol
LogP6.78
Rot. Bonds10

About 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139448351) has the molecular formula C32H32ClF4N5O4S and a molecular weight of 694.15 g/mol. Its IUPAC name is 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139448351
Molecular FormulaC32H32ClF4N5O4S
Molecular Weight694.15 g/mol
Exact Mass693.18
IUPAC Name4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CCC(c4ccccc4C(F)(F)F)CC3N)cc2F)c(OC)c1
InChIInChI=1S/C32H32ClF4N5O4S/c1-45-21-9-7-20(29(14-21)46-2)17-42(31-11-12-39-18-40-31)47(43,44)30-15-24(33)28(16-25(30)34)41-27-10-8-19(13-26(27)38)22-5-3-4-6-23(22)32(35,36)37/h3-7,9,11-12,14-16,18-19,26-27,41H,8,10,13,17,38H2,1-2H3
InChIKeyBMCGICRNPDEHBJ-UHFFFAOYSA-N
XLogP6.78
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.15
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433713
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
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-[[(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-[(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-amino-5-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 146524816
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-[[(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
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-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139448351) is 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(NC3CCC(c4ccccc4C(F)(F)F)CC3N)cc2F)c(OC)c1.
What is the InChIKey of 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is BMCGICRNPDEHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF4N5O4S/c1-45-21-9-7-20(29(14-21)46-2)17-42(31-11-12-39-18-40-31)47(43,44)30-15-24(33)28(16-25(30)34)41-27-10-8-19(13-26(27)38)22-5-3-4-6-23(22)32(35,36)37/h3-7,9,11-12,14-16,18-19,26-27,41H,8,10,13,17,38H2,1-2H3.
What are the key properties of 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 694.15 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-[2-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139448351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).