N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

C21H27N3O4S — CID 59549060

IUPACN-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)c(COc2ccc(C)cc2)c1
InChIInChI=1S/C21H27N3O4S/c1-16-4-7-20(8-5-16)28-15-18-14-19(22-17(2)25)6-9-21(18)23-10-12-24(13-11-23)29(3,26)27/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyOEFJUSFBGKNCKR-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.61
Rot. Bonds6

About N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 59549060) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
PubChem CID59549060
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)c(COc2ccc(C)cc2)c1
InChIInChI=1S/C21H27N3O4S/c1-16-4-7-20(8-5-16)28-15-18-14-19(22-17(2)25)6-9-21(18)23-10-12-24(13-11-23)29(3,26)27/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyOEFJUSFBGKNCKR-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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 N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 59549060) is N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is CC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)c(COc2ccc(C)cc2)c1.
What is the InChIKey of N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is OEFJUSFBGKNCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-4-7-20(8-5-16)28-15-18-14-19(22-17(2)25)6-9-21(18)23-10-12-24(13-11-23)29(3,26)27/h4-9,14H,10-13,15H2,1-3H3,(H,22,25).
What are the key properties of N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylphenoxy)methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 59549060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).