[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C21H23ClN2O6S — CID 16568897

IUPAC[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-2-3-4-5-20(26)24-16-9-6-14(7-10-16)18(25)13-30-21(27)15-8-11-17(22)19(12-15)31(23,28)29/h6-12H,2-5,13H2,1H3,(H,24,26)(H2,23,28,29)
InChIKeyRNBFNISCOBVRDY-UHFFFAOYSA-N
MW466.94 g/mol
LogP3.55
Rot. Bonds10

About [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 16568897) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID16568897
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-2-3-4-5-20(26)24-16-9-6-14(7-10-16)18(25)13-30-21(27)15-8-11-17(22)19(12-15)31(23,28)29/h6-12H,2-5,13H2,1H3,(H,24,26)(H2,23,28,29)
InChIKeyRNBFNISCOBVRDY-UHFFFAOYSA-N
XLogP3.55
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901
[2-(4-benzamidophenyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16569415
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7790011
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-oxo-2-(4-phenylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568827
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615233
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750261
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate
CID 7477362
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750

Frequently Asked Questions

What is the IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 16568897) is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is RNBFNISCOBVRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-2-3-4-5-20(26)24-16-9-6-14(7-10-16)18(25)13-30-21(27)15-8-11-17(22)19(12-15)31(23,28)29/h6-12H,2-5,13H2,1H3,(H,24,26)(H2,23,28,29).
What are the key properties of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 466.94 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 16568897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).