N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide

C26H24N4O3S — CID 25163799

IUPACN-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C26H24N4O3S/c1-3-30(17-25(32)29-21-14-12-20(13-15-21)28-18(2)31)26(33)22-9-5-7-11-24(22)34-23-10-6-4-8-19(23)16-27/h4-15H,3,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyZWVMMPVFOCJBAP-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.77
Rot. Bonds8

About N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide

N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide (PubChem CID 25163799) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide.

Molecular Properties

Compound NameN-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide
PubChem CID25163799
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC NameN-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C26H24N4O3S/c1-3-30(17-25(32)29-21-14-12-20(13-15-21)28-18(2)31)26(33)22-9-5-7-11-24(22)34-23-10-6-4-8-19(23)16-27/h4-15H,3,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyZWVMMPVFOCJBAP-UHFFFAOYSA-N
XLogP4.77
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide?
The IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide (CID 25163799) is N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide.
What is the SMILES notation for N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide?
The canonical SMILES for N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide?
The InChIKey is ZWVMMPVFOCJBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-3-30(17-25(32)29-21-14-12-20(13-15-21)28-18(2)31)26(33)22-9-5-7-11-24(22)34-23-10-6-4-8-19(23)16-27/h4-15H,3,17H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide?
N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide has a molecular weight of 472.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide is sourced from PubChem (CID 25163799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).