methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate

C19H21ClN2O6S — CID 43890406

IUPACmethyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-4-28-16-10-7-14(20)11-17(16)29(25,26)22-12(2)18(23)21-15-8-5-13(6-9-15)19(24)27-3/h5-12,22H,4H2,1-3H3,(H,21,23)
InChIKeyYRYFOBUOYFHBNE-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.83
Rot. Bonds8

About methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate

methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate (PubChem CID 43890406) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate
PubChem CID43890406
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Namemethyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-4-28-16-10-7-14(20)11-17(16)29(25,26)22-12(2)18(23)21-15-8-5-13(6-9-15)19(24)27-3/h5-12,22H,4H2,1-3H3,(H,21,23)
InChIKeyYRYFOBUOYFHBNE-UHFFFAOYSA-N
XLogP2.83
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzamide
CID 43890408
N-(4-bromophenyl)-2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanamide
CID 43890368
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanamide
CID 43890314
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(2,4-dimethylphenyl)propanamide
CID 43890350
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(2,3-dimethylphenyl)propanamide
CID 43890349
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(4-chlorophenyl)-3-phenylpropanamide
CID 43890974
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(3-hydroxypropyl)propanamide
CID 43890329
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(3-propan-2-yloxypropyl)propanamide
CID 43890415
4-[[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 43891017
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(4-methylphenyl)-3-phenylpropanamide
CID 43890957
ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 28542875
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(2,5-dichlorophenyl)sulfonylamino]propanamide
CID 126396716

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate?
The IUPAC name of methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate (CID 43890406) is methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate is CCOc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate?
The InChIKey is YRYFOBUOYFHBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-4-28-16-10-7-14(20)11-17(16)29(25,26)22-12(2)18(23)21-15-8-5-13(6-9-15)19(24)27-3/h5-12,22H,4H2,1-3H3,(H,21,23).
What are the key properties of methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate?
methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate has a molecular weight of 440.91 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate is sourced from PubChem (CID 43890406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).