2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide

C21H27N3O4S — CID 30309424

IUPAC2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide
SMILESCC(C)(Oc1ccccc1)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-21(2,28-19-7-5-4-6-8-19)20(25)22-17-9-11-18(12-10-17)23-13-15-24(16-14-23)29(3,26)27/h4-12H,13-16H2,1-3H3,(H,22,25)
InChIKeyUBWULEHWQMGEMK-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.56
Rot. Bonds6

About 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide

2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide (PubChem CID 30309424) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide.

Molecular Properties

Compound Name2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide
PubChem CID30309424
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide
SMILESCC(C)(Oc1ccccc1)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-21(2,28-19-7-5-4-6-8-19)20(25)22-17-9-11-18(12-10-17)23-13-15-24(16-14-23)29(3,26)27/h4-12H,13-16H2,1-3H3,(H,22,25)
InChIKeyUBWULEHWQMGEMK-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-phenylbenzamide
CID 1087164
2-(4-chlorophenoxy)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 17335046
2-(4-bromophenoxy)-2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17313637
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
2-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2-phenoxypropanamide
CID 30308724
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-phenylcyclopentane-1-carboxamide
CID 28624319
2-(4-chlorophenoxy)-2-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]propanamide
CID 17358413
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 1048483
2-(4-chlorophenoxy)-2-methyl-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]propanamide
CID 91968027
2-(4-chlorophenoxy)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpropanamide
CID 17321010
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658
3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 2238784

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide?
The IUPAC name of 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide (CID 30309424) is 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide.
What is the SMILES notation for 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide?
The canonical SMILES for 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide is CC(C)(Oc1ccccc1)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide?
The InChIKey is UBWULEHWQMGEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-21(2,28-19-7-5-4-6-8-19)20(25)22-17-9-11-18(12-10-17)23-13-15-24(16-14-23)29(3,26)27/h4-12H,13-16H2,1-3H3,(H,22,25).
What are the key properties of 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide?
2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide has a molecular weight of 417.53 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-phenoxypropanamide is sourced from PubChem (CID 30309424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).