5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide

C10H13N5O4S2 — CID 80730323

IUPAC5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCCCn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4S2/c11-10-8(15(16)17)6-9(20-10)21(18,19)13-2-1-4-14-5-3-12-7-14/h3,5-7,13H,1-2,4,11H2
InChIKeyXFYRQQGHAFUVBQ-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.80
Rot. Bonds7

About 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide

5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80730323) has the molecular formula C10H13N5O4S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide
PubChem CID80730323
Molecular FormulaC10H13N5O4S2
Molecular Weight331.38 g/mol
Exact Mass331.04
IUPAC Name5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCCCn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4S2/c11-10-8(15(16)17)6-9(20-10)21(18,19)13-2-1-4-14-5-3-12-7-14/h3,5-7,13H,1-2,4,11H2
InChIKeyXFYRQQGHAFUVBQ-UHFFFAOYSA-N
XLogP0.80
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80731453
5-amino-4-nitro-N-(2-pyridin-4-ylethyl)thiophene-2-sulfonamide
CID 80730553
5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide
CID 115522052
5-amino-4-nitro-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 80731215
N-(3-imidazol-1-ylpropyl)-4-methyl-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106029752
5-amino-N-[2-(diethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746263
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819
5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
5-(aminomethyl)-N-(3-imidazol-1-ylpropyl)-2-methylthiophene-3-sulfonamide
CID 106029787
4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide
CID 106054450

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide (CID 80730323) is 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide is Nc1sc(S(=O)(=O)NCCCn2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is XFYRQQGHAFUVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S2/c11-10-8(15(16)17)6-9(20-10)21(18,19)13-2-1-4-14-5-3-12-7-14/h3,5-7,13H,1-2,4,11H2.
What are the key properties of 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 331.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80730323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).