[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C20H21N3O5S — CID 3882778

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C20H21N3O5S/c1-16-8-10-18(11-9-16)29(26,27)22-14-20(25)28-15-19(24)23(13-5-12-21)17-6-3-2-4-7-17/h2-4,6-11,22H,5,13-15H2,1H3
InChIKeyAAJCTZWBUDIHFQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.76
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 3882778) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID3882778
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C20H21N3O5S/c1-16-8-10-18(11-9-16)29(26,27)22-14-20(25)28-15-19(24)23(13-5-12-21)17-6-3-2-4-7-17/h2-4,6-11,22H,5,13-15H2,1H3
InChIKeyAAJCTZWBUDIHFQ-UHFFFAOYSA-N
XLogP1.76
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 3882778) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is AAJCTZWBUDIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-16-8-10-18(11-9-16)29(26,27)22-14-20(25)28-15-19(24)23(13-5-12-21)17-6-3-2-4-7-17/h2-4,6-11,22H,5,13-15H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 415.47 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3882778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).