5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine

C8H11N3O6S3 — CID 80747585

IUPAC5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine
SMILESNc1sc(S(=O)(=O)N2CCS(=O)(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O6S3/c9-8-6(11(12)13)5-7(18-8)20(16,17)10-1-3-19(14,15)4-2-10/h5H,1-4,9H2
InChIKeyAYOUDZWFUHEKSF-UHFFFAOYSA-N
MW341.39 g/mol
LogP-0.34
Rot. Bonds3

About 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine

5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine (PubChem CID 80747585) has the molecular formula C8H11N3O6S3 and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine.

Molecular Properties

Compound Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine
PubChem CID80747585
Molecular FormulaC8H11N3O6S3
Molecular Weight341.39 g/mol
Exact Mass340.98
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine
SMILESNc1sc(S(=O)(=O)N2CCS(=O)(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O6S3/c9-8-6(11(12)13)5-7(18-8)20(16,17)10-1-3-19(14,15)4-2-10/h5H,1-4,9H2
InChIKeyAYOUDZWFUHEKSF-UHFFFAOYSA-N
XLogP-0.34
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
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'}

Analyze 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine 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

5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
5-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 80730719
3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine
CID 80731160
[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 112628557
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 80747118
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 102964425
1-(3-nitro-5-piperidin-1-ylsulfonylthiophen-2-yl)piperidine
CID 18445941
5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 102964500
5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 106588730
(5-morpholin-4-ylsulfonyl-3-nitrothiophen-2-yl)hydrazine
CID 80742394
4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 61015611
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide
CID 80745239

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine?
The IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine (CID 80747585) is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine.
What is the SMILES notation for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine?
The canonical SMILES for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine is Nc1sc(S(=O)(=O)N2CCS(=O)(=O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine?
The InChIKey is AYOUDZWFUHEKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6S3/c9-8-6(11(12)13)5-7(18-8)20(16,17)10-1-3-19(14,15)4-2-10/h5H,1-4,9H2.
What are the key properties of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine?
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine has a molecular weight of 341.39 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine is sourced from PubChem (CID 80747585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).