[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C14H16N2O9S2 — CID 3404832

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O9S2/c1-26(21,22)12-3-2-9(6-11(12)16(19)20)14(18)25-7-13(17)15-10-4-5-27(23,24)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyZSRPHRYCGKWIST-UHFFFAOYSA-N
MW420.42 g/mol
LogP-0.54
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 3404832) has the molecular formula C14H16N2O9S2 and a molecular weight of 420.42 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID3404832
Molecular FormulaC14H16N2O9S2
Molecular Weight420.42 g/mol
Exact Mass420.03
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O9S2/c1-26(21,22)12-3-2-9(6-11(12)16(19)20)14(18)25-7-13(17)15-10-4-5-27(23,24)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyZSRPHRYCGKWIST-UHFFFAOYSA-N
XLogP-0.54
TPSA166.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
CID 5184800
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2475979
[1-(2-Adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640136
[2-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2126292
[2-(3-Acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2437398
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3978857
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
3-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4326922
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
CID 4579441
4-[[2-(Cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
CID 4615989

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 3404832) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is ZSRPHRYCGKWIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O9S2/c1-26(21,22)12-3-2-9(6-11(12)16(19)20)14(18)25-7-13(17)15-10-4-5-27(23,24)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 420.42 g/mol, XLogP of -0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 3404832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).