2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C17H21ClN4O4S — CID 4967636

IUPAC2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O4S/c1-2-22(10-17(24)21-14-5-6-27(25,26)11-14)9-16(23)20-13-4-3-12(8-19)15(18)7-13/h3-4,7,14H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyUDBQRKSXRXNOIF-UHFFFAOYSA-N
MW412.90 g/mol
LogP0.78
Rot. Bonds7

About 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4967636) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4967636
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Name2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O4S/c1-2-22(10-17(24)21-14-5-6-27(25,26)11-14)9-16(23)20-13-4-3-12(8-19)15(18)7-13/h3-4,7,14H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyUDBQRKSXRXNOIF-UHFFFAOYSA-N
XLogP0.78
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4967636) is 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is UDBQRKSXRXNOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-2-22(10-17(24)21-14-5-6-27(25,26)11-14)9-16(23)20-13-4-3-12(8-19)15(18)7-13/h3-4,7,14H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 412.90 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4967636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).