2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C21H24ClN3O3S — CID 16550985

IUPAC2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1
InChIInChI=1S/C21H24ClN3O3S/c1-15-3-2-4-17(11-15)23-20(26)13-29-14-21(27)24-18-12-16(22)5-6-19(18)25-7-9-28-10-8-25/h2-6,11-12H,7-10,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyQYOXRZSJDWKBJM-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.80
Rot. Bonds7

About 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 16550985) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID16550985
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1
InChIInChI=1S/C21H24ClN3O3S/c1-15-3-2-4-17(11-15)23-20(26)13-29-14-21(27)24-18-12-16(22)5-6-19(18)25-7-9-28-10-8-25/h2-6,11-12H,7-10,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyQYOXRZSJDWKBJM-UHFFFAOYSA-N
XLogP3.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 16550985) is 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1.
What is the InChIKey of 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is QYOXRZSJDWKBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-15-3-2-4-17(11-15)23-20(26)13-29-14-21(27)24-18-12-16(22)5-6-19(18)25-7-9-28-10-8-25/h2-6,11-12H,7-10,13-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 433.96 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 16550985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).