ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate

C21H25ClN2O5S — CID 174348361

IUPACethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
SMILESCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-3-5-6-19(24-30(27,28)18-13-9-16(22)10-14-18)20(25)23-17-11-7-15(8-12-17)21(26)29-4-2/h7-14,19,24H,3-6H2,1-2H3,(H,23,25)
InChIKeyIMRNAGLSPZVRDQ-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.99
Rot. Bonds10

About ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate

ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate (PubChem CID 174348361) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
PubChem CID174348361
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Nameethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
SMILESCCCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-3-5-6-19(24-30(27,28)18-13-9-16(22)10-14-18)20(25)23-17-11-7-15(8-12-17)21(26)29-4-2/h7-14,19,24H,3-6H2,1-2H3,(H,23,25)
InChIKeyIMRNAGLSPZVRDQ-UHFFFAOYSA-N
XLogP3.99
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]hexanoyl]amino]benzoate
CID 174366583
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate
CID 54316364
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
CID 67706856
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855
ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
CID 19032903
ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
CID 1007981
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 15872311
ethyl 4-(1-aminopentan-2-ylsulfamoyl)benzoate
CID 65192667
2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
CID 19032833

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate (CID 174348361) is ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate is CCCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate?
The InChIKey is IMRNAGLSPZVRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-3-5-6-19(24-30(27,28)18-13-9-16(22)10-14-18)20(25)23-17-11-7-15(8-12-17)21(26)29-4-2/h7-14,19,24H,3-6H2,1-2H3,(H,23,25).
What are the key properties of ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate?
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate has a molecular weight of 452.96 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate is sourced from PubChem (CID 174348361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).