2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

C22H27N3O4S2 — CID 25161598

IUPAC2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4S2/c1-17-6-5-7-19(14-17)24-22(27)16-30-15-21(26)23-18-8-10-20(11-9-18)31(28,29)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyOOYXPUJAWGFIDX-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.48
Rot. Bonds8

About 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 25161598) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID25161598
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4S2/c1-17-6-5-7-19(14-17)24-22(27)16-30-15-21(26)23-18-8-10-20(11-9-18)31(28,29)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyOOYXPUJAWGFIDX-UHFFFAOYSA-N
XLogP3.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (CID 25161598) is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is OOYXPUJAWGFIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-17-6-5-7-19(14-17)24-22(27)16-30-15-21(26)23-18-8-10-20(11-9-18)31(28,29)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 461.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 25161598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).