[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C22H21ClFN3O6S — CID 16521144

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C22H21ClFN3O6S/c23-20-7-6-18(34(30,31)26-10-12-32-13-11-26)14-19(20)22(29)33-15-21(28)27(9-1-8-25)17-4-2-16(24)3-5-17/h2-7,14H,1,9-13,15H2
InChIKeyDKPGAMATQFTLTB-UHFFFAOYSA-N
MW509.94 g/mol
LogP2.60
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521144) has the molecular formula C22H21ClFN3O6S and a molecular weight of 509.94 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID16521144
Molecular FormulaC22H21ClFN3O6S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESN#CCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C22H21ClFN3O6S/c23-20-7-6-18(34(30,31)26-10-12-32-13-11-26)14-19(20)22(29)33-15-21(28)27(9-1-8-25)17-4-2-16(24)3-5-17/h2-7,14H,1,9-13,15H2
InChIKeyDKPGAMATQFTLTB-UHFFFAOYSA-N
XLogP2.60
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.94
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 16521144) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is N#CCCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DKPGAMATQFTLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O6S/c23-20-7-6-18(34(30,31)26-10-12-32-13-11-26)14-19(20)22(29)33-15-21(28)27(9-1-8-25)17-4-2-16(24)3-5-17/h2-7,14H,1,9-13,15H2.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 509.94 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).