N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C18H26N4O6S — CID 46276013

IUPACN-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)CNC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1C
InChIInChI=1S/C18H26N4O6S/c1-18(12-22(29(4,26)27)11-16(24)21(18)2)17(25)20-10-15(23)19-9-13-7-5-6-8-14(13)28-3/h5-8H,9-12H2,1-4H3,(H,19,23)(H,20,25)
InChIKeyJMEIHZPGRZXEGQ-UHFFFAOYSA-N
MW426.50 g/mol
LogP-1.08
Rot. Bonds7

About N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46276013) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46276013
Molecular FormulaC18H26N4O6S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC NameN-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)CNC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1C
InChIInChI=1S/C18H26N4O6S/c1-18(12-22(29(4,26)27)11-16(24)21(18)2)17(25)20-10-15(23)19-9-13-7-5-6-8-14(13)28-3/h5-8H,9-12H2,1-4H3,(H,19,23)(H,20,25)
InChIKeyJMEIHZPGRZXEGQ-UHFFFAOYSA-N
XLogP-1.08
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46276032
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46276015
(2R)-N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742575
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275829
(2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722366
(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722268
(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722337
2-ethyl-N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46340953
(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722342
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
(2R)-1-(2,4-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722476
(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 N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46276013) is N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is COc1ccccc1CNC(=O)CNC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1C.
What is the InChIKey of N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is JMEIHZPGRZXEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-18(12-22(29(4,26)27)11-16(24)21(18)2)17(25)20-10-15(23)19-9-13-7-5-6-8-14(13)28-3/h5-8H,9-12H2,1-4H3,(H,19,23)(H,20,25).
What are the key properties of N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of -1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46276013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).