5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide

C9H13N3O6S3 — CID 81043065

IUPAC5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCC2CCCS2(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O6S3/c10-9-7(12(13)14)4-8(19-9)21(17,18)11-5-6-2-1-3-20(6,15)16/h4,6,11H,1-3,5,10H2
InChIKeyXRIPFBYGSXUGDR-UHFFFAOYSA-N
MW355.42 g/mol
LogP0.09
Rot. Bonds5

About 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide

5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 81043065) has the molecular formula C9H13N3O6S3 and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID81043065
Molecular FormulaC9H13N3O6S3
Molecular Weight355.42 g/mol
Exact Mass355.00
IUPAC Name5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCC2CCCS2(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O6S3/c10-9-7(12(13)14)4-8(19-9)21(17,18)11-5-6-2-1-3-20(6,15)16/h4,6,11H,1-3,5,10H2
InChIKeyXRIPFBYGSXUGDR-UHFFFAOYSA-N
XLogP0.09
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80730152
5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80731331
5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80744951
5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80727843
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-4-nitro-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 80731215
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 81043484
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
5-amino-N',N'-dimethyl-4-nitrothiophene-2-sulfonohydrazide
CID 83023425
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 81039346

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide (CID 81043065) is 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide is Nc1sc(S(=O)(=O)NCC2CCCS2(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is XRIPFBYGSXUGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S3/c10-9-7(12(13)14)4-8(19-9)21(17,18)11-5-6-2-1-3-20(6,15)16/h4,6,11H,1-3,5,10H2.
What are the key properties of 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide?
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 355.42 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 81043065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).