[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate

C19H18ClFN2O5S — CID 2501169

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H18ClFN2O5S/c20-15-4-3-5-16(21)18(15)19(25)28-12-17(24)22-13-6-8-14(9-7-13)29(26,27)23-10-1-2-11-23/h3-9H,1-2,10-12H2,(H,22,24)
InChIKeyZOBYDLPKAMXIBI-UHFFFAOYSA-N
MW440.88 g/mol
LogP3.06
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate (PubChem CID 2501169) has the molecular formula C19H18ClFN2O5S and a molecular weight of 440.88 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
PubChem CID2501169
Molecular FormulaC19H18ClFN2O5S
Molecular Weight440.88 g/mol
Exact Mass440.06
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H18ClFN2O5S/c20-15-4-3-5-16(21)18(15)19(25)28-12-17(24)22-13-6-8-14(9-7-13)29(26,27)23-10-1-2-11-23/h3-9H,1-2,10-12H2,(H,22,24)
InChIKeyZOBYDLPKAMXIBI-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-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 4837621
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-chloro-6-fluorobenzoate
CID 9414905
2,6-difluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1247061
[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820713
[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007300
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,6-difluorobenzoate
CID 2515189
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
CID 2416258
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] furan-2-carboxylate
CID 2715180
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 7820383

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate (CID 2501169) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate is O=C(COC(=O)c1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is ZOBYDLPKAMXIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O5S/c20-15-4-3-5-16(21)18(15)19(25)28-12-17(24)22-13-6-8-14(9-7-13)29(26,27)23-10-1-2-11-23/h3-9H,1-2,10-12H2,(H,22,24).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate 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-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2501169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).