[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium

C27H30ClF4N6O3S+ — CID 157341744

About [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium

[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium (PubChem CID 157341744) has the molecular formula C27H30ClF4N6O3S+ and a molecular weight of 630.09 g/mol. Its IUPAC name is [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium.

Molecular Properties

• Compound Name: [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium
• PubChem CID: 157341744
• Molecular Formula: C27H30ClF4N6O3S+
• Molecular Weight: 630.09 g/mol
• Exact Mass: 629.17
• IUPAC Name: [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium
• SMILES: CN(C)CC(=O)NC1CC(c2cccc(C(F)(F)F)c2)CCC1[NH2+]c1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
• InChI: InChI=1S/C27H29ClF4N6O3S/c1-38(2)14-26(39)36-23-11-17(16-4-3-5-18(10-16)27(30,31)32)6-7-21(23)35-22-13-20(29)24(12-19(22)28)42(40,41)37-25-8-9-33-15-34-25/h3-5,8-10,12-13,15,17,21,23,35H,6-7,11,14H2,1-2H3,(H,36,39)(H,33,34,37)/p+1
• InChIKey: BGMAPUYXCHZKNJ-UHFFFAOYSA-O
• XLogP: 3.67
• TPSA: 120.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.09
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium?

The IUPAC name of [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium (CID 157341744) is [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium.

What is the SMILES notation for [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium?

The canonical SMILES for [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium is CN(C)CC(=O)NC1CC(c2cccc(C(F)(F)F)c2)CCC1[NH2+]c1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.

What is the InChIKey of [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium?

The InChIKey is BGMAPUYXCHZKNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29ClF4N6O3S/c1-38(2)14-26(39)36-23-11-17(16-4-3-5-18(10-16)27(30,31)32)6-7-21(23)35-22-13-20(29)24(12-19(22)28)42(40,41)37-25-8-9-33-15-34-25/h3-5,8-10,12-13,15,17,21,23,35H,6-7,11,14H2,1-2H3,(H,36,39)(H,33,34,37)/p+1.

What are the key properties of [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium?

[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium has a molecular weight of 630.09 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium is sourced from PubChem (CID 157341744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).