N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C21H24ClN3O4S — CID 46275801

IUPACN-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-21(20(27)23-12-16-6-4-3-5-7-16)15-24(30(2,28)29)14-19(26)25(21)13-17-8-10-18(22)11-9-17/h3-11H,12-15H2,1-2H3,(H,23,27)
InChIKeyLOAYIWTZMXYENP-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.02
Rot. Bonds6

About N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275801) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275801
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-21(20(27)23-12-16-6-4-3-5-7-16)15-24(30(2,28)29)14-19(26)25(21)13-17-8-10-18(22)11-9-17/h3-11H,12-15H2,1-2H3,(H,23,27)
InChIKeyLOAYIWTZMXYENP-UHFFFAOYSA-N
XLogP2.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46275801) is N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is LOAYIWTZMXYENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-21(20(27)23-12-16-6-4-3-5-7-16)15-24(30(2,28)29)14-19(26)25(21)13-17-8-10-18(22)11-9-17/h3-11H,12-15H2,1-2H3,(H,23,27).
What are the key properties of N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).