[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate

C21H22ClN3O6S — CID 3553388

IUPAC[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H22ClN3O6S/c22-16-8-6-15(7-9-16)21(28)23-13-20(27)31-14-19(26)24-17-4-3-5-18(12-17)32(29,30)25-10-1-2-11-25/h3-9,12H,1-2,10-11,13-14H2,(H,23,28)(H,24,26)
InChIKeyYWYFRFVYAUFUPR-UHFFFAOYSA-N
MW479.94 g/mol
LogP2.04
Rot. Bonds8

About [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate (PubChem CID 3553388) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
PubChem CID3553388
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H22ClN3O6S/c22-16-8-6-15(7-9-16)21(28)23-13-20(27)31-14-19(26)24-17-4-3-5-18(12-17)32(29,30)25-10-1-2-11-25/h3-9,12H,1-2,10-11,13-14H2,(H,23,28)(H,24,26)
InChIKeyYWYFRFVYAUFUPR-UHFFFAOYSA-N
XLogP2.04
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 3158002
propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate
CID 11684953
4-chloro-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 997370
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2438292
4-Chloro-N-{1-[4-(morpholine-4-sulfonyl)-phenyl]-piperidin-4-ylmethyl}-benzamide
CID 3232214
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 3498913
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-chlorobenzoate
CID 3589422
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate
CID 4097006
2-[4-(Aminosulfonyl)anilino]-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate
CID 4400331
[2-Oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 4422973
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 5191902
(2-anilino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 9552018

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate (CID 3553388) is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The InChIKey is YWYFRFVYAUFUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c22-16-8-6-15(7-9-16)21(28)23-13-20(27)31-14-19(26)24-17-4-3-5-18(12-17)32(29,30)25-10-1-2-11-25/h3-9,12H,1-2,10-11,13-14H2,(H,23,28)(H,24,26).
What are the key properties of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate?
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate has a molecular weight of 479.94 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 3553388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).