2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

C21H27N3O4S — CID 652553

IUPAC2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1C
InChIInChI=1S/C21H27N3O4S/c1-16-5-4-6-20(17(16)2)28-15-21(25)22-18-7-9-19(10-8-18)23-11-13-24(14-12-23)29(3,26)27/h4-10H,11-15H2,1-3H3,(H,22,25)
InChIKeyFSZRXBYBPCQDBL-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.40
Rot. Bonds6

About 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 652553) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
PubChem CID652553
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1C
InChIInChI=1S/C21H27N3O4S/c1-16-5-4-6-20(17(16)2)28-15-21(25)22-18-7-9-19(10-8-18)23-11-13-24(14-12-23)29(3,26)27/h4-10H,11-15H2,1-3H3,(H,22,25)
InChIKeyFSZRXBYBPCQDBL-UHFFFAOYSA-N
XLogP2.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

Cpu-228
CID 10025495
N-(4-Benzyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-methanesulfonamide
CID 6488693
N-[4-(4-Methanesulfonyl-piperazin-1-yl)-phenyl]-2-o-tolyloxy-acetamide
CID 655939
2-(2,5-dimethylphenoxy)-N-(4-morpholin-4-ylphenyl)acetamide
CID 729609
2-(3,5-dimethylphenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide
CID 2231395
N-[2-(4-acetyl-1-piperazinyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 6458731
2-Naphthalen-1-yloxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 685759
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-naphthalen-1-yloxyacetamide
CID 1086060
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 1086061
2-(3,4-dimethylphenoxy)-N-[4-(1-pyrrolidinyl)phenyl]acetamide
CID 807549
N-{4-[4-(2-Hydroxy-3-m-tolyloxy-propyl)-piperazin-1-yl]-phenyl}-methanesulfonamide
CID 14739897
2-(2,3-Dimethyl-phenoxy)-N-[2-(4-isobutyryl-piperazin-1-yl)-phenyl]-acetamide
CID 646990

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 652553) is 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is FSZRXBYBPCQDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-5-4-6-20(17(16)2)28-15-21(25)22-18-7-9-19(10-8-18)23-11-13-24(14-12-23)29(3,26)27/h4-10H,11-15H2,1-3H3,(H,22,25).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 652553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).