ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate

C25H25ClN2O6S — CID 28542875

IUPACethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-3-34-25(30)18-9-12-20(13-10-18)27-24(29)21(15-17-7-5-4-6-8-17)28-35(31,32)23-16-19(26)11-14-22(23)33-2/h4-14,16,21,28H,3,15H2,1-2H3,(H,27,29)/t21-/m0/s1
InChIKeyVNFZBRNFMSXKRC-NRFANRHFSA-N
MW517.00 g/mol
LogP4.05
Rot. Bonds10

About ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate

ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate (PubChem CID 28542875) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
PubChem CID28542875
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Nameethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-3-34-25(30)18-9-12-20(13-10-18)27-24(29)21(15-17-7-5-4-6-8-17)28-35(31,32)23-16-19(26)11-14-22(23)33-2/h4-14,16,21,28H,3,15H2,1-2H3,(H,27,29)/t21-/m0/s1
InChIKeyVNFZBRNFMSXKRC-NRFANRHFSA-N
XLogP4.05
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate with MolForge

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Related Compounds

4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28542878
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 43871505
dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94861067
4-[[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 43891017
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 28542725
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 28542728
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(4-chlorophenyl)-3-phenylpropanamide
CID 43890974
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(4-methylphenyl)-3-phenylpropanamide
CID 43890957
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-ethylphenyl)-3-phenylpropanamide
CID 28542619
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 28542771
butyl 4-[[2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 43891282
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 43871602

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate (CID 28542875) is ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is VNFZBRNFMSXKRC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-3-34-25(30)18-9-12-20(13-10-18)27-24(29)21(15-17-7-5-4-6-8-17)28-35(31,32)23-16-19(26)11-14-22(23)33-2/h4-14,16,21,28H,3,15H2,1-2H3,(H,27,29)/t21-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 517.00 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 28542875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).