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

C22H26ClN3O4S — CID 92722579

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCCc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-4-16-7-11-19(12-8-16)26-20(27)14-25(31(3,29)30)15-22(26,2)21(28)24-13-17-5-9-18(23)10-6-17/h5-12H,4,13-15H2,1-3H3,(H,24,28)/t22-/m0/s1
InChIKeyMBYCOJZUVUNZGN-QFIPXVFZSA-N
MW463.99 g/mol
LogP2.59
Rot. Bonds6

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

(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722579) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722579
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCCc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-4-16-7-11-19(12-8-16)26-20(27)14-25(31(3,29)30)15-22(26,2)21(28)24-13-17-5-9-18(23)10-6-17/h5-12H,4,13-15H2,1-3H3,(H,24,28)/t22-/m0/s1
InChIKeyMBYCOJZUVUNZGN-QFIPXVFZSA-N
XLogP2.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275966
(2R)-N-benzyl-1-(4-chlorophenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705886
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
N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909499
N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275867
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909507
(2S)-N-benzyl-4-ethylsulfonyl-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705907
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275906
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92722579) is (2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CCc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is MBYCOJZUVUNZGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-4-16-7-11-19(12-8-16)26-20(27)14-25(31(3,29)30)15-22(26,2)21(28)24-13-17-5-9-18(23)10-6-17/h5-12H,4,13-15H2,1-3H3,(H,24,28)/t22-/m0/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).