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

C21H24ClN3O4S — CID 650740

IUPAC2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIInChI=1S/C21H24ClN3O4S/c1-15-2-3-17(12-19(15)22)24-21(27)14-30(28)13-20(26)23-16-4-6-18(7-5-16)25-8-10-29-11-9-25/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyOSMRQQWFFUNYPB-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.81
Rot. Bonds7

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

2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 650740) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID650740
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIInChI=1S/C21H24ClN3O4S/c1-15-2-3-17(12-19(15)22)24-21(27)14-30(28)13-20(26)23-16-4-6-18(7-5-16)25-8-10-29-11-9-25/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyOSMRQQWFFUNYPB-UHFFFAOYSA-N
XLogP2.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide (CID 650740) is 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide is Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is OSMRQQWFFUNYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-15-2-3-17(12-19(15)22)24-21(27)14-30(28)13-20(26)23-16-4-6-18(7-5-16)25-8-10-29-11-9-25/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide?
2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 449.96 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinyl-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 650740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).