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

C19H18ClFN2O5S — CID 2553858

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H18ClFN2O5S/c20-14-5-8-17(16(21)11-14)22-18(24)12-28-19(25)13-3-6-15(7-4-13)29(26,27)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12H2,(H,22,24)
InChIKeyVKLMWUZPAMTBKE-UHFFFAOYSA-N
MW440.88 g/mol
LogP3.06
Rot. Bonds6

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

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553858) has the molecular formula C19H18ClFN2O5S and a molecular weight of 440.88 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553858
Molecular FormulaC19H18ClFN2O5S
Molecular Weight440.88 g/mol
Exact Mass440.06
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H18ClFN2O5S/c20-14-5-8-17(16(21)11-14)22-18(24)12-28-19(25)13-3-6-15(7-4-13)29(26,27)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12H2,(H,22,24)
InChIKeyVKLMWUZPAMTBKE-UHFFFAOYSA-N
XLogP3.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533453
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513870
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4854301

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553858) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is VKLMWUZPAMTBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O5S/c20-14-5-8-17(16(21)11-14)22-18(24)12-28-19(25)13-3-6-15(7-4-13)29(26,27)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12H2,(H,22,24).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 440.88 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).