N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide

C22H26ClN3O4S — CID 24979476

IUPACN-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-3-26(13-20(27)24-12-16-4-6-17(23)7-5-16)22(29)15-31-14-21(28)25-18-8-10-19(30-2)11-9-18/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVJELRGOGJCACRM-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.19
Rot. Bonds11

About N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide

N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide (PubChem CID 24979476) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
PubChem CID24979476
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-3-26(13-20(27)24-12-16-4-6-17(23)7-5-16)22(29)15-31-14-21(28)25-18-8-10-19(30-2)11-9-18/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVJELRGOGJCACRM-UHFFFAOYSA-N
XLogP3.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide (CID 24979476) is N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The InChIKey is VJELRGOGJCACRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-3-26(13-20(27)24-12-16-4-6-17(23)7-5-16)22(29)15-31-14-21(28)25-18-8-10-19(30-2)11-9-18/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide has a molecular weight of 463.99 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 24979476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).