(2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate

C19H20N2O5S — CID 3976799

IUPAC(2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-18(20-16-8-2-1-3-9-16)14-26-19(23)15-7-6-10-17(13-15)27(24,25)21-11-4-5-12-21/h1-3,6-10,13H,4-5,11-12,14H2,(H,20,22)
InChIKeySSBPMSRFUNXEQF-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.27
Rot. Bonds6

About (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate

(2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3976799) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3976799
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-18(20-16-8-2-1-3-9-16)14-26-19(23)15-7-6-10-17(13-15)27(24,25)21-11-4-5-12-21/h1-3,6-10,13H,4-5,11-12,14H2,(H,20,22)
InChIKeySSBPMSRFUNXEQF-UHFFFAOYSA-N
XLogP2.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 2123466
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
3-[4-Methyl-3-(morpholine-4-sulfonyl)-benzoylamino]-benzoic acid
CID 1081904
4-{2-[4-(Pyrrolidine-1-sulfonyl)-phenoxy]-acetylamino}-benzoic acid ethyl ester
CID 1084214
Ethyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
CID 1346476
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate (CID 3976799) is (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is SSBPMSRFUNXEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-18(20-16-8-2-1-3-9-16)14-26-19(23)15-7-6-10-17(13-15)27(24,25)21-11-4-5-12-21/h1-3,6-10,13H,4-5,11-12,14H2,(H,20,22).
What are the key properties of (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
(2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 388.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3976799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).