5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide

C9H9ClN4O4S2 — CID 104620634

IUPAC5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESCCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)n[nH]1
InChIInChI=1S/C9H9ClN4O4S2/c1-2-5-3-7(12-11-5)13-20(17,18)8-4-6(14(15)16)9(10)19-8/h3-4H,2H2,1H3,(H2,11,12,13)
InChIKeyXOTYYIVOCFLOEN-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.40
Rot. Bonds5

About 5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide

5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 104620634) has the molecular formula C9H9ClN4O4S2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID104620634
Molecular FormulaC9H9ClN4O4S2
Molecular Weight336.78 g/mol
Exact Mass335.98
IUPAC Name5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESCCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)n[nH]1
InChIInChI=1S/C9H9ClN4O4S2/c1-2-5-3-7(12-11-5)13-20(17,18)8-4-6(14(15)16)9(10)19-8/h3-4H,2H2,1H3,(H2,11,12,13)
InChIKeyXOTYYIVOCFLOEN-UHFFFAOYSA-N
XLogP2.40
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide (CID 104620634) is 5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide is CCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)n[nH]1.
What is the InChIKey of 5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is XOTYYIVOCFLOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O4S2/c1-2-5-3-7(12-11-5)13-20(17,18)8-4-6(14(15)16)9(10)19-8/h3-4H,2H2,1H3,(H2,11,12,13).
What are the key properties of 5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 336.78 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 104620634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).