2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide

C20H23ClN2O3S — CID 3226830

IUPAC2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)NCCCc2ccccc2)cc1Cl
InChIInChI=1S/C20H23ClN2O3S/c1-15-9-10-17(12-18(15)21)23-20(25)14-27(26)13-19(24)22-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyUGJOCIWDCPDIPG-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.08
Rot. Bonds9

About 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide

2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide (PubChem CID 3226830) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide
PubChem CID3226830
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)NCCCc2ccccc2)cc1Cl
InChIInChI=1S/C20H23ClN2O3S/c1-15-9-10-17(12-18(15)21)23-20(25)14-27(26)13-19(24)22-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyUGJOCIWDCPDIPG-UHFFFAOYSA-N
XLogP3.08
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide (CID 3226830) is 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide is Cc1ccc(NC(=O)CS(=O)CC(=O)NCCCc2ccccc2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide?
The InChIKey is UGJOCIWDCPDIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-15-9-10-17(12-18(15)21)23-20(25)14-27(26)13-19(24)22-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide?
2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide has a molecular weight of 406.94 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 3226830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).