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'}

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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).