[4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

C20H20F3NO4S — CID 155532639

IUPAC[4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCC1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)15-6-12-18(13-7-15)29(26,27)28-17-10-8-16(9-11-17)24-19(25)14-4-2-1-3-5-14/h6-14H,1-5H2,(H,24,25)
InChIKeyKGGGULPBWMGDKX-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.99
Rot. Bonds5

About [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

[4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 155532639) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID155532639
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name[4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCC1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)15-6-12-18(13-7-15)29(26,27)28-17-10-8-16(9-11-17)24-19(25)14-4-2-1-3-5-14/h6-14H,1-5H2,(H,24,25)
InChIKeyKGGGULPBWMGDKX-UHFFFAOYSA-N
XLogP4.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate
CID 127045881
N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropanecarboxamide
CID 60522254
N-[4-[4-(cyclobutanecarbonylamino)phenyl]sulfonylphenyl]cyclobutanecarboxamide
CID 9394899
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
[4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155516238
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
1-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 17018131
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 87767918
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
2-[4-(cyclohexanecarbonylamino)phenyl]-2-methylpropanoic acid
CID 80549547

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 155532639) is [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCC1.
What is the InChIKey of [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is KGGGULPBWMGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c21-20(22,23)15-6-12-18(13-7-15)29(26,27)28-17-10-8-16(9-11-17)24-19(25)14-4-2-1-3-5-14/h6-14H,1-5H2,(H,24,25).
What are the key properties of [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
[4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 427.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 155532639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).