[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

C22H23N3O6S — CID 2417532

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C22H23N3O6S/c23-11-4-12-25(19-5-2-1-3-6-19)21(26)17-31-22(27)18-7-9-20(10-8-18)32(28,29)24-13-15-30-16-14-24/h1-3,5-10H,4,12-17H2
InChIKeyGZLVSOKXXNTLKR-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.81
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 2417532) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID2417532
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C22H23N3O6S/c23-11-4-12-25(19-5-2-1-3-6-19)21(26)17-31-22(27)18-7-9-20(10-8-18)32(28,29)24-13-15-30-16-14-24/h1-3,5-10H,4,12-17H2
InChIKeyGZLVSOKXXNTLKR-UHFFFAOYSA-N
XLogP1.81
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (CID 2417532) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is GZLVSOKXXNTLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c23-11-4-12-25(19-5-2-1-3-6-19)21(26)17-31-22(27)18-7-9-20(10-8-18)32(28,29)24-13-15-30-16-14-24/h1-3,5-10H,4,12-17H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 457.51 g/mol, XLogP of 1.81, 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)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2417532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).