5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide

C9H15N3O5S2 — CID 80747699

IUPAC5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCCOCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C9H15N3O5S2/c1-3-17-5-6(2)11-19(15,16)8-4-7(12(13)14)9(10)18-8/h4,6,11H,3,5,10H2,1-2H3
InChIKeyLDOIAPFAPVDSMM-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.94
Rot. Bonds7

About 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide

5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80747699) has the molecular formula C9H15N3O5S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID80747699
Molecular FormulaC9H15N3O5S2
Molecular Weight309.37 g/mol
Exact Mass309.05
IUPAC Name5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCCOCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C9H15N3O5S2/c1-3-17-5-6(2)11-19(15,16)8-4-7(12(13)14)9(10)18-8/h4,6,11H,3,5,10H2,1-2H3
InChIKeyLDOIAPFAPVDSMM-UHFFFAOYSA-N
XLogP0.94
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.94
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

N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80731435
5-amino-N-(1-cyclopropylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80747514
5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80731453
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102700474
N-(1-aminopropan-2-yl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742339
2-amino-N-(1-ethoxypropan-2-yl)-5-nitrobenzenesulfonamide
CID 62156801
5-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80747419
N-(1-ethoxypropan-2-yl)-4-methyl-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106054220
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
5-amino-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80730776
5-amino-N',N'-dimethyl-4-nitrothiophene-2-sulfonohydrazide
CID 83023425

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide (CID 80747699) is 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide is CCOCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1.
What is the InChIKey of 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is LDOIAPFAPVDSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O5S2/c1-3-17-5-6(2)11-19(15,16)8-4-7(12(13)14)9(10)18-8/h4,6,11H,3,5,10H2,1-2H3.
What are the key properties of 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 309.37 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80747699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).