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

C17H23FN4O5S — CID 46276015

IUPACN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H23FN4O5S/c1-17(11-22(28(3,26)27)10-15(24)21(17)2)16(25)20-9-14(23)19-8-12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,23)(H,20,25)
InChIKeyGNLFWBQDKYGVBC-UHFFFAOYSA-N
MW414.46 g/mol
LogP-0.95
Rot. Bonds6

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

N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46276015) has the molecular formula C17H23FN4O5S and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46276015
Molecular FormulaC17H23FN4O5S
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H23FN4O5S/c1-17(11-22(28(3,26)27)10-15(24)21(17)2)16(25)20-9-14(23)19-8-12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,23)(H,20,25)
InChIKeyGNLFWBQDKYGVBC-UHFFFAOYSA-N
XLogP-0.95
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide with MolForge

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Related Compounds

N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46276013
N-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46276032
(2S)-1-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722449
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275966
(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722431
N-[2-(cyclooctylamino)-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909550
1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275874
N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275867
(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
(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722334
(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722398

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46276015) is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is GNLFWBQDKYGVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O5S/c1-17(11-22(28(3,26)27)10-15(24)21(17)2)16(25)20-9-14(23)19-8-12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,23)(H,20,25).
What are the key properties of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 414.46 g/mol, XLogP of -0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46276015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).