[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate

C19H18Cl2N2O5S — CID 16523259

IUPAC[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18Cl2N2O5S/c20-14-8-13(9-15(21)10-14)19(25)28-12-18(24)22-16-4-3-5-17(11-16)29(26,27)23-6-1-2-7-23/h3-5,8-11H,1-2,6-7,12H2,(H,22,24)
InChIKeyMSFWAOFMKDQMON-UHFFFAOYSA-N
MW457.34 g/mol
LogP3.57
Rot. Bonds6

About [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate (PubChem CID 16523259) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
PubChem CID16523259
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18Cl2N2O5S/c20-14-8-13(9-15(21)10-14)19(25)28-12-18(24)22-16-4-3-5-17(11-16)29(26,27)23-6-1-2-7-23/h3-5,8-11H,1-2,6-7,12H2,(H,22,24)
InChIKeyMSFWAOFMKDQMON-UHFFFAOYSA-N
XLogP3.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-chloro-2-hydroxybenzoate
CID 71904864
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 4967233
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
[2-(3-chloroanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313533
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
2-(2,4-dichlorophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4798258
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate (CID 16523259) is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate is O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate?
The InChIKey is MSFWAOFMKDQMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c20-14-8-13(9-15(21)10-14)19(25)28-12-18(24)22-16-4-3-5-17(11-16)29(26,27)23-6-1-2-7-23/h3-5,8-11H,1-2,6-7,12H2,(H,22,24).
What are the key properties of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate?
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate has a molecular weight of 457.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 16523259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).