ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate

C19H22N2O5S2 — CID 2089420

IUPACethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C19H22N2O5S2/c1-2-26-19(23)15-7-3-4-8-16(15)20-17(22)13-14-9-10-18(27-14)28(24,25)21-11-5-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3,(H,20,22)
InChIKeyIPRWPHHHHAVWEF-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.89
Rot. Bonds7

About ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate

ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate (PubChem CID 2089420) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate
PubChem CID2089420
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Nameethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C19H22N2O5S2/c1-2-26-19(23)15-7-3-4-8-16(15)20-17(22)13-14-9-10-18(27-14)28(24,25)21-11-5-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3,(H,20,22)
InChIKeyIPRWPHHHHAVWEF-UHFFFAOYSA-N
XLogP2.89
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
Ethyl 3-({[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}amino)benzoate
CID 3237508
Methyl 2-[(2-thienylcarbonyl)amino]benzoate
CID 681893
Ethyl 2-(thiophene-2-carbonylamino)benzoate
CID 677613
2-({[5-Bromo-4-(4-morpholinylsulfonyl)-2-thienyl]carbonyl}amino)benzoic acid
CID 1235832
methyl 2-{[N-ethyl-N-(phenylsulfonyl)glycyl]amino}benzoate
CID 2230199
Ethyl 5-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 2354964
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 2386323
2-{[4-(Morpholine-4-sulfonyl)-thiophene-2-carbonyl]-amino}-benzoic acid
CID 3146253
Ethyl 3-{[3-(thien-2-ylsulfonyl)propanoyl]amino}benzoate
CID 3241004
Ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
CID 3265545
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(3-acetylanilino)-2-oxo-1-phenylethyl] ester
CID 3540946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate (CID 2089420) is ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1.
What is the InChIKey of ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate?
The InChIKey is IPRWPHHHHAVWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-2-26-19(23)15-7-3-4-8-16(15)20-17(22)13-14-9-10-18(27-14)28(24,25)21-11-5-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3,(H,20,22).
What are the key properties of ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate has a molecular weight of 422.53 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2089420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).