N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide

C22H22F5N3O4S — CID 10346554

IUPACN-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H22F5N3O4S/c23-16-15(17(24)19(26)20(27)18(16)25)21(31)28-11-10-12-6-8-14(9-7-12)35(33,34)30-22(32)29-13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,28,31)(H2,29,30,32)
InChIKeyIGNCMYQPYOPXOF-UHFFFAOYSA-N
MW519.49 g/mol
LogP3.68
Rot. Bonds7

About N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide

N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 10346554) has the molecular formula C22H22F5N3O4S and a molecular weight of 519.49 g/mol. Its IUPAC name is N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID10346554
Molecular FormulaC22H22F5N3O4S
Molecular Weight519.49 g/mol
Exact Mass519.13
IUPAC NameN-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H22F5N3O4S/c23-16-15(17(24)19(26)20(27)18(16)25)21(31)28-11-10-12-6-8-14(9-7-12)35(33,34)30-22(32)29-13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,28,31)(H2,29,30,32)
InChIKeyIGNCMYQPYOPXOF-UHFFFAOYSA-N
XLogP3.68
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]acetamide
CID 10666666
methyl 5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazine-2-carboxylate
CID 59767886
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-5-methylbenzamide
CID 44567440
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-[(4-fluorophenyl)methoxy]-5-iodobenzamide
CID 10372384
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173
N-[2-[4-[(2,3-difluoro-4-methylphenyl)carbamoylsulfamoyl]phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
CID 20806542
cerium;5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 88767103
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 163449069
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-2-oxoquinoline-3-carboxamide
CID 13124471
3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea
CID 21433328
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]ethanimidate
CID 100950927
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide;methoxymethane
CID 21162344

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide (CID 10346554) is N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide is O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is IGNCMYQPYOPXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O4S/c23-16-15(17(24)19(26)20(27)18(16)25)21(31)28-11-10-12-6-8-14(9-7-12)35(33,34)30-22(32)29-13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,28,31)(H2,29,30,32).
What are the key properties of N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide?
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 519.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 10346554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).