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

C8H7ClN4O4S2 — CID 80742470

IUPAC5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)n[nH]1
InChIInChI=1S/C8H7ClN4O4S2/c1-4-2-6(11-10-4)12-19(16,17)7-3-5(13(14)15)8(9)18-7/h2-3H,1H3,(H2,10,11,12)
InChIKeyQSCJPUZNOKCONC-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.14
Rot. Bonds4

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

5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80742470) has the molecular formula C8H7ClN4O4S2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID80742470
Molecular FormulaC8H7ClN4O4S2
Molecular Weight322.76 g/mol
Exact Mass321.96
IUPAC Name5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)n[nH]1
InChIInChI=1S/C8H7ClN4O4S2/c1-4-2-6(11-10-4)12-19(16,17)7-3-5(13(14)15)8(9)18-7/h2-3H,1H3,(H2,10,11,12)
InChIKeyQSCJPUZNOKCONC-UHFFFAOYSA-N
XLogP2.14
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.14
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-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide (CID 80742470) is 5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide is Cc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)n[nH]1.
What is the InChIKey of 5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is QSCJPUZNOKCONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O4S2/c1-4-2-6(11-10-4)12-19(16,17)7-3-5(13(14)15)8(9)18-7/h2-3H,1H3,(H2,10,11,12).
What are the key properties of 5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 322.76 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80742470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).