N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine

C11H13N3O8S2 — CID 4059509

IUPACN-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O8S2/c1-23(19,20)8-4-9(13(15)16)11(10(5-8)14(17)18)12-7-2-3-24(21,22)6-7/h4-5,7,12H,2-3,6H2,1H3
InChIKeyCSHGFEBGRMYYHG-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.51
Rot. Bonds5

About N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine

N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine (PubChem CID 4059509) has the molecular formula C11H13N3O8S2 and a molecular weight of 379.37 g/mol. Its IUPAC name is N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine
PubChem CID4059509
Molecular FormulaC11H13N3O8S2
Molecular Weight379.37 g/mol
Exact Mass379.01
IUPAC NameN-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O8S2/c1-23(19,20)8-4-9(13(15)16)11(10(5-8)14(17)18)12-7-2-3-24(21,22)6-7/h4-5,7,12H,2-3,6H2,1H3
InChIKeyCSHGFEBGRMYYHG-UHFFFAOYSA-N
XLogP0.51
TPSA166.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.51
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'}

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Related Compounds

N-(4-methylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 24693954
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909
N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
CID 40588367
N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 40588368
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
1,1-dioxo-N-(2,4,6-trichlorophenyl)thiolan-3-amine
CID 43126505
6-[(1,1-dioxothiolan-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438166
N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine
CID 43386259

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine (CID 4059509) is N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is CSHGFEBGRMYYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O8S2/c1-23(19,20)8-4-9(13(15)16)11(10(5-8)14(17)18)12-7-2-3-24(21,22)6-7/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine?
N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 379.37 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 4059509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).