ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate

C21H24N2O4S — CID 162413055

IUPACethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C#N)CCCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-27-21(24)18-10-8-17(9-11-18)19(15-22)5-4-14-23-28(25,26)20-12-6-16(2)7-13-20/h6-13,19,23H,3-5,14H2,1-2H3/t19-/m0/s1
InChIKeyJATOMUWDNFMXPB-IBGZPJMESA-N
MW400.50 g/mol
LogP3.54
Rot. Bonds9

About ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate

ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate (PubChem CID 162413055) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate
PubChem CID162413055
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C#N)CCCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-27-21(24)18-10-8-17(9-11-18)19(15-22)5-4-14-23-28(25,26)20-12-6-16(2)7-13-20/h6-13,19,23H,3-5,14H2,1-2H3/t19-/m0/s1
InChIKeyJATOMUWDNFMXPB-IBGZPJMESA-N
XLogP3.54
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]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-(3-aminobutylsulfamoyl)benzoate;hydrochloride
CID 119972640
2-[(4-ethoxycarbonylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716763
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
ethyl 4-(2-hydroxypentylsulfamoyl)benzoate
CID 115754497
ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate
CID 4833141
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate
CID 172880304
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]sulfamoyl]benzoate
CID 51969738
4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide
CID 172880315
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
ethyl 4-[1-(methanesulfonamido)-3-(4-methylphenyl)sulfonylpropan-2-yl]benzoate
CID 15423598

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate?
The IUPAC name of ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate (CID 162413055) is ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate.
What is the SMILES notation for ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate?
The canonical SMILES for ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate is CCOC(=O)c1ccc([C@H](C#N)CCCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate?
The InChIKey is JATOMUWDNFMXPB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-27-21(24)18-10-8-17(9-11-18)19(15-22)5-4-14-23-28(25,26)20-12-6-16(2)7-13-20/h6-13,19,23H,3-5,14H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate?
ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate has a molecular weight of 400.50 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate is sourced from PubChem (CID 162413055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).