N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide

C24H30N4O4S — CID 159949617

IUPACN'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide
SMILESCC/N=C(\c1ccccc1)N(C)CC(=O)CC(=O)CN(C)C(=NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C24H30N4O4S/c1-5-25-23(19-12-8-6-9-13-19)27(2)17-21(29)16-22(30)18-28(3)24(26-33(4,31)32)20-14-10-7-11-15-20/h6-15H,5,16-18H2,1-4H3/b25-23+,26-24?
InChIKeyOBYAOGPUWOWZAD-QIDVXGNCSA-N
MW470.60 g/mol
LogP2.25
Rot. Bonds10

About N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide

N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide (PubChem CID 159949617) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide
PubChem CID159949617
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC NameN'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide
SMILESCC/N=C(\c1ccccc1)N(C)CC(=O)CC(=O)CN(C)C(=NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C24H30N4O4S/c1-5-25-23(19-12-8-6-9-13-19)27(2)17-21(29)16-22(30)18-28(3)24(26-33(4,31)32)20-14-10-7-11-15-20/h6-15H,5,16-18H2,1-4H3/b25-23+,26-24?
InChIKeyOBYAOGPUWOWZAD-QIDVXGNCSA-N
XLogP2.25
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[methyl-[(Z)-N-methylsulfonyl-C-phenylcarbonimidoyl]amino]formamide
CID 143634485
2-methylsulfonylimino-2-phenylacetic acid
CID 54113138
methyl 2-[[2-(benzhydrylideneamino)acetyl]-methylamino]acetate
CID 15899479
N'-benzylsulfonyl-N-methyl-N-phenylbenzenecarboximidamide
CID 134919978
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 60636554
N'-(benzenesulfonyl)-N-methyl-N-phenylbenzenecarboximidamide
CID 6519001
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319
N-[[3-[ethanethioyl(methyl)amino]-2-oxopropyl]sulfonylmethyl]-N-methylbenzenecarbothioamide
CID 147935010
N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide
CID 58459694
N'-ethylsulfonyl-N-hydroxybenzenecarboximidamide
CID 3425755
2-[(4-benzoylbenzoyl)-methylamino]acetic acid
CID 175926821

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide?
The IUPAC name of N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide (CID 159949617) is N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide.
What is the SMILES notation for N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide?
The canonical SMILES for N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide is CC/N=C(\c1ccccc1)N(C)CC(=O)CC(=O)CN(C)C(=NS(C)(=O)=O)c1ccccc1.
What is the InChIKey of N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide?
The InChIKey is OBYAOGPUWOWZAD-QIDVXGNCSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-5-25-23(19-12-8-6-9-13-19)27(2)17-21(29)16-22(30)18-28(3)24(26-33(4,31)32)20-14-10-7-11-15-20/h6-15H,5,16-18H2,1-4H3/b25-23+,26-24?.
What are the key properties of N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide?
N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide has a molecular weight of 470.60 g/mol, XLogP of 2.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-methyl-N-[5-[methyl-(N-methylsulfonyl-C-phenylcarbonimidoyl)amino]-2,4-dioxopentyl]benzenecarboximidamide is sourced from PubChem (CID 159949617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).