[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C19H18Cl2N2O5S — CID 2513890

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C19H18Cl2N2O5S/c20-14-4-3-5-15(11-14)22-18(24)12-28-19(25)13-6-7-16(21)17(10-13)29(26,27)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9,12H2,(H,22,24)
InChIKeyVVPSUFISKWFOBA-UHFFFAOYSA-N
MW457.34 g/mol
LogP3.57
Rot. Bonds6

About [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2513890) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2513890
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C19H18Cl2N2O5S/c20-14-4-3-5-15(11-14)22-18(24)12-28-19(25)13-6-7-16(21)17(10-13)29(26,27)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9,12H2,(H,22,24)
InChIKeyVVPSUFISKWFOBA-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-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596432
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
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[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2386484
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514236
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4681833
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513656
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510805
[2-(2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522165
4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 33292387
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550455

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2513890) is [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is VVPSUFISKWFOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c20-14-4-3-5-15(11-14)22-18(24)12-28-19(25)13-6-7-16(21)17(10-13)29(26,27)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9,12H2,(H,22,24).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate 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-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2513890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).