2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

C20H25N3O4S — CID 1087187

IUPAC2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C20H25N3O4S/c1-16-3-9-19(10-4-16)27-15-20(24)21-17-5-7-18(8-6-17)22-11-13-23(14-12-22)28(2,25)26/h3-10H,11-15H2,1-2H3,(H,21,24)
InChIKeyRRMYRDWSMRRLED-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.09
Rot. Bonds6

About 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 1087187) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
PubChem CID1087187
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C20H25N3O4S/c1-16-3-9-19(10-4-16)27-15-20(24)21-17-5-7-18(8-6-17)22-11-13-23(14-12-22)28(2,25)26/h3-10H,11-15H2,1-2H3,(H,21,24)
InChIKeyRRMYRDWSMRRLED-UHFFFAOYSA-N
XLogP2.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.09
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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Related Compounds

(S)-2-(cis-2,6-dimethylmorpholino)-N-hydroxy-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24954798
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
N-(2-methoxy-5-methylphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)methanesulfonamide
CID 846406
N-(4-acetamidophenyl)-2-(4-phenylphenoxy)acetamide
CID 1015551
2-[(4-Ethoxy-phenyl)-methanesulfonyl-amino]-N-m-tolyl-acetamide
CID 1106302
4H-1,4-Benzoxazine-4-acetamide,2,3-dihydro-N-(2-methoxy-5-methylphenyl)-6-methyl-3-oxo-(9CI)
CID 1455749
2-(2-cyanophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2087429
2-(3,5-dimethylphenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide
CID 2231395
2-(4-methoxyphenoxy)-N-[4-(4-methyl-1-piperidinyl)phenyl]acetamide
CID 2972046
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylphenoxy)acetamide
CID 3647605

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 1087187) is 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is RRMYRDWSMRRLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-16-3-9-19(10-4-16)27-15-20(24)21-17-5-7-18(8-6-17)22-11-13-23(14-12-22)28(2,25)26/h3-10H,11-15H2,1-2H3,(H,21,24).
What are the key properties of 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 403.50 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 1087187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).