N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C20H22ClN3O4S — CID 20909499

IUPACN-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O4S/c1-20(19(26)22-12-15-7-4-3-5-8-15)14-23(29(2,27)28)13-18(25)24(20)17-10-6-9-16(21)11-17/h3-11H,12-14H2,1-2H3,(H,22,26)
InChIKeyBOFHTHBIBARNPR-UHFFFAOYSA-N
MW435.93 g/mol
LogP2.02
Rot. Bonds5

About N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 20909499) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID20909499
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O4S/c1-20(19(26)22-12-15-7-4-3-5-8-15)14-23(29(2,27)28)13-18(25)24(20)17-10-6-9-16(21)11-17/h3-11H,12-14H2,1-2H3,(H,22,26)
InChIKeyBOFHTHBIBARNPR-UHFFFAOYSA-N
XLogP2.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909507
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 46275822
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722270
(2R)-N-benzyl-1-(4-chlorophenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705886
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722579
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275966
(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722398
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722334
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 20909499) is N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CC1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1c1cccc(Cl)c1.
What is the InChIKey of N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is BOFHTHBIBARNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-20(19(26)22-12-15-7-4-3-5-8-15)14-23(29(2,27)28)13-18(25)24(20)17-10-6-9-16(21)11-17/h3-11H,12-14H2,1-2H3,(H,22,26).
What are the key properties of N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 435.93 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).