4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide

C20H25N3O3S — CID 136577422

IUPAC4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)C(c2ccccc2)C1
InChIInChI=1S/C20H25N3O3S/c1-22-12-13-23(19(15-22)17-6-4-3-5-7-17)20(24)21-14-16-8-10-18(11-9-16)27(2,25)26/h3-11,19H,12-15H2,1-2H3,(H,21,24)
InChIKeyYVWRDEYTGPJIAL-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.29
Rot. Bonds4

About 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide

4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 136577422) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide
PubChem CID136577422
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)C(c2ccccc2)C1
InChIInChI=1S/C20H25N3O3S/c1-22-12-13-23(19(15-22)17-6-4-3-5-7-17)20(24)21-14-16-8-10-18(11-9-16)27(2,25)26/h3-11,19H,12-15H2,1-2H3,(H,21,24)
InChIKeyYVWRDEYTGPJIAL-UHFFFAOYSA-N
XLogP2.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide (CID 136577422) is 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide is CN1CCN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)C(c2ccccc2)C1.
What is the InChIKey of 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is YVWRDEYTGPJIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-22-12-13-23(19(15-22)17-6-4-3-5-7-17)20(24)21-14-16-8-10-18(11-9-16)27(2,25)26/h3-11,19H,12-15H2,1-2H3,(H,21,24).
What are the key properties of 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide?
4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 136577422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).