ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate

C21H24N2O6S — CID 1084214

IUPACethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O6S/c1-2-28-21(25)16-5-7-17(8-6-16)22-20(24)15-29-18-9-11-19(12-10-18)30(26,27)23-13-3-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,24)
InChIKeySUCVJZXXTIMWSK-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.67
Rot. Bonds8

About ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate

ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate (PubChem CID 1084214) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate
PubChem CID1084214
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Nameethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O6S/c1-2-28-21(25)16-5-7-17(8-6-16)22-20(24)15-29-18-9-11-19(12-10-18)30(26,27)23-13-3-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,24)
InChIKeySUCVJZXXTIMWSK-UHFFFAOYSA-N
XLogP2.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate with MolForge

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Related Compounds

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CID 11987863
(5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-Benzyl-3-[(cyclopropylmethyl)[(4-methoxyphenyl)sulfonyl]amino]-2-hydroxypropyl]-2-oxooxazolidine-5-carboxamide
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CID 2917766
4-(diethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 2926629
3-[(4-Phenyl-1-piperazinyl)sulfonyl]benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate (CID 1084214) is ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate?
The InChIKey is SUCVJZXXTIMWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-2-28-21(25)16-5-7-17(8-6-16)22-20(24)15-29-18-9-11-19(12-10-18)30(26,27)23-13-3-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,24).
What are the key properties of ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate?
ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate has a molecular weight of 432.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 1084214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).