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

C27H30ClF4N6O3S+ — CID 157341744

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium
SMILESCN(C)CC(=O)NC1CC(c2cccc(C(F)(F)F)c2)CCC1[NH2+]c1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=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
InChIKeyBGMAPUYXCHZKNJ-UHFFFAOYSA-O
MW630.09 g/mol
LogP3.67
Rot. Bonds9

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 CID157341744
Molecular FormulaC27H30ClF4N6O3S+
Molecular Weight630.09 g/mol
Exact Mass629.17
IUPAC Name[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)phenyl]-[2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium
SMILESCN(C)CC(=O)NC1CC(c2cccc(C(F)(F)F)c2)CCC1[NH2+]c1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=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
InChIKeyBGMAPUYXCHZKNJ-UHFFFAOYSA-O
XLogP3.67
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.09
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).

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