5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide

C11H16N4O4S2 — CID 80745239

IUPAC5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NC2CN3CCC2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4S2/c12-11-9(15(16)17)5-10(20-11)21(18,19)13-8-6-14-3-1-7(8)2-4-14/h5,7-8,13H,1-4,6,12H2
InChIKeyYUDAZNKBBBBYNA-UHFFFAOYSA-N
MW332.41 g/mol
LogP0.61
Rot. Bonds4

About 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide

5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80745239) has the molecular formula C11H16N4O4S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID80745239
Molecular FormulaC11H16N4O4S2
Molecular Weight332.41 g/mol
Exact Mass332.06
IUPAC Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NC2CN3CCC2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4S2/c12-11-9(15(16)17)5-10(20-11)21(18,19)13-8-6-14-3-1-7(8)2-4-14/h5,7-8,13H,1-4,6,12H2
InChIKeyYUDAZNKBBBBYNA-UHFFFAOYSA-N
XLogP0.61
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyloxolan-3-yl)-4-nitrothiophene-2-sulfonamide
CID 82737437
5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80731331
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 102964425
[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
5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80727843
5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
5-amino-N',N'-dimethyl-4-nitrothiophene-2-sulfonohydrazide
CID 83023425
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-(3,5-difluorophenyl)-4-nitrothiophene-2-sulfonamide
CID 80744953
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80744951

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide (CID 80745239) is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide is Nc1sc(S(=O)(=O)NC2CN3CCC2CC3)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is YUDAZNKBBBBYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S2/c12-11-9(15(16)17)5-10(20-11)21(18,19)13-8-6-14-3-1-7(8)2-4-14/h5,7-8,13H,1-4,6,12H2.
What are the key properties of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 332.41 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80745239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).