N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide

C24H27Cl2N3O3S — CID 24981708

IUPACN-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C24H27Cl2N3O3S/c1-2-11-29(15-22(30)27-20-14-17(25)9-10-19(20)26)24(32)18-7-3-4-8-21(18)33-16-23(31)28-12-5-6-13-28/h3-4,7-10,14H,2,5-6,11-13,15-16H2,1H3,(H,27,30)
InChIKeyCHCCEJOUMMXTEF-UHFFFAOYSA-N
MW508.47 g/mol
LogP5.20
Rot. Bonds9

About N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide (PubChem CID 24981708) has the molecular formula C24H27Cl2N3O3S and a molecular weight of 508.47 g/mol. Its IUPAC name is N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide
PubChem CID24981708
Molecular FormulaC24H27Cl2N3O3S
Molecular Weight508.47 g/mol
Exact Mass507.12
IUPAC NameN-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C24H27Cl2N3O3S/c1-2-11-29(15-22(30)27-20-14-17(25)9-10-19(20)26)24(32)18-7-3-4-8-21(18)33-16-23(31)28-12-5-6-13-28/h3-4,7-10,14H,2,5-6,11-13,15-16H2,1H3,(H,27,30)
InChIKeyCHCCEJOUMMXTEF-UHFFFAOYSA-N
XLogP5.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide?
The IUPAC name of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide (CID 24981708) is N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide.
What is the SMILES notation for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide?
The canonical SMILES for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide is CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide?
The InChIKey is CHCCEJOUMMXTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3S/c1-2-11-29(15-22(30)27-20-14-17(25)9-10-19(20)26)24(32)18-7-3-4-8-21(18)33-16-23(31)28-12-5-6-13-28/h3-4,7-10,14H,2,5-6,11-13,15-16H2,1H3,(H,27,30).
What are the key properties of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide?
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide has a molecular weight of 508.47 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-propylbenzamide is sourced from PubChem (CID 24981708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).