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

C23H30N4O4S — CID 46275840

IUPACN-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN(C)c1ccc(CN2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H30N4O4S/c1-23(22(29)24-14-18-8-6-5-7-9-18)17-26(32(4,30)31)16-21(28)27(23)15-19-10-12-20(13-11-19)25(2)3/h5-13H,14-17H2,1-4H3,(H,24,29)
InChIKeyZXNHELJZDNYLAV-UHFFFAOYSA-N
MW458.58 g/mol
LogP1.43
Rot. Bonds7

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

N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275840) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275840
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN(C)c1ccc(CN2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H30N4O4S/c1-23(22(29)24-14-18-8-6-5-7-9-18)17-26(32(4,30)31)16-21(28)27(23)15-19-10-12-20(13-11-19)25(2)3/h5-13H,14-17H2,1-4H3,(H,24,29)
InChIKeyZXNHELJZDNYLAV-UHFFFAOYSA-N
XLogP1.43
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722335
(2R)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722336
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 53383303
(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722337
(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722339
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275829
(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722342
(2S)-N-benzyl-1-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722273
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
N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909499

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46275840) is N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CN(C)c1ccc(CN2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is ZXNHELJZDNYLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-23(22(29)24-14-18-8-6-5-7-9-18)17-26(32(4,30)31)16-21(28)27(23)15-19-10-12-20(13-11-19)25(2)3/h5-13H,14-17H2,1-4H3,(H,24,29).
What are the key properties of N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).