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

C10H13N5O4S2 — CID 80731453

IUPAC5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCC(Cn1ccnc1)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C10H13N5O4S2/c1-7(5-14-3-2-12-6-14)13-21(18,19)9-4-8(15(16)17)10(11)20-9/h2-4,6-7,13H,5,11H2,1H3
InChIKeyMZAPTJGZROGKFE-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.80
Rot. Bonds6

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

5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80731453) has the molecular formula C10H13N5O4S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID80731453
Molecular FormulaC10H13N5O4S2
Molecular Weight331.38 g/mol
Exact Mass331.04
IUPAC Name5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCC(Cn1ccnc1)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C10H13N5O4S2/c1-7(5-14-3-2-12-6-14)13-21(18,19)9-4-8(15(16)17)10(11)20-9/h2-4,6-7,13H,5,11H2,1H3
InChIKeyMZAPTJGZROGKFE-UHFFFAOYSA-N
XLogP0.80
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide (CID 80731453) is 5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide is CC(Cn1ccnc1)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1.
What is the InChIKey of 5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is MZAPTJGZROGKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S2/c1-7(5-14-3-2-12-6-14)13-21(18,19)9-4-8(15(16)17)10(11)20-9/h2-4,6-7,13H,5,11H2,1H3.
What are the key properties of 5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 331.38 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80731453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).