4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide

C18H16N4O7S — CID 155542118

IUPAC4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
SMILESCC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H16N4O7S/c1-18(12-5-7-14(8-6-12)30(19,28)29)16(24)21(17(25)20-18)10-15(23)11-3-2-4-13(9-11)22(26)27/h2-9H,10H2,1H3,(H,20,25)(H2,19,28,29)
InChIKeyPBGDLXDQCVMUOG-UHFFFAOYSA-N
MW432.41 g/mol
LogP0.89
Rot. Bonds6

About 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide

4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide (PubChem CID 155542118) has the molecular formula C18H16N4O7S and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
PubChem CID155542118
Molecular FormulaC18H16N4O7S
Molecular Weight432.41 g/mol
Exact Mass432.07
IUPAC Name4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
SMILESCC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H16N4O7S/c1-18(12-5-7-14(8-6-12)30(19,28)29)16(24)21(17(25)20-18)10-15(23)11-3-2-4-13(9-11)22(26)27/h2-9H,10H2,1H3,(H,20,25)(H2,19,28,29)
InChIKeyPBGDLXDQCVMUOG-UHFFFAOYSA-N
XLogP0.89
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-Methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone
CID 1354582
[3-(4-Methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-(4-methylphenyl)methanone
CID 2898491
N-((1-(mesitylsulfonyl)pyrrolidin-2-yl)methyl)-3-nitrobenzamide
CID 18574848
5-Methyl-3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 24819757
4-[4-(3-Nitrobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 49509448
4-[4-Methyl-1-[2-(3-methylphenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
CID 155523529
4-[1-[2-(3-Fluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
CID 155530796
4-[4-Methyl-1-[2-(4-methylphenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
CID 155532792
4-(4-Methyl-2,5-dioxo-1-phenacylimidazolidin-4-yl)benzenesulfonamide
CID 155532814
4-[4-Methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
CID 155534801
N-[4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl]benzenesulfonamide
CID 155550370
4-[1-[2-(4-Fluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
CID 155560820

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide (CID 155542118) is 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide is CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide?
The InChIKey is PBGDLXDQCVMUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O7S/c1-18(12-5-7-14(8-6-12)30(19,28)29)16(24)21(17(25)20-18)10-15(23)11-3-2-4-13(9-11)22(26)27/h2-9H,10H2,1H3,(H,20,25)(H2,19,28,29).
What are the key properties of 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide?
4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide has a molecular weight of 432.41 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 155542118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).