N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide

C9H5BrClN3O4S2 — CID 80742323

IUPACN-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Br)n2)sc1Cl
InChIInChI=1S/C9H5BrClN3O4S2/c10-6-2-1-3-7(12-6)13-20(17,18)8-4-5(14(15)16)9(11)19-8/h1-4H,(H,12,13)
InChIKeyPGEXRKXSWUVWGG-UHFFFAOYSA-N
MW398.65 g/mol
LogP3.27
Rot. Bonds4

About N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide

N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide (PubChem CID 80742323) has the molecular formula C9H5BrClN3O4S2 and a molecular weight of 398.65 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide
PubChem CID80742323
Molecular FormulaC9H5BrClN3O4S2
Molecular Weight398.65 g/mol
Exact Mass396.86
IUPAC NameN-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Br)n2)sc1Cl
InChIInChI=1S/C9H5BrClN3O4S2/c10-6-2-1-3-7(12-6)13-20(17,18)8-4-5(14(15)16)9(11)19-8/h1-4H,(H,12,13)
InChIKeyPGEXRKXSWUVWGG-UHFFFAOYSA-N
XLogP3.27
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.65
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chloro-N-(6-methyl-2-pyridinyl)-4-nitrothiophene-2-sulfonamide
CID 80742638
5-chloro-N-(2-chloropyrimidin-4-yl)-4-nitrothiophene-2-sulfonamide
CID 116794914
N-(6-bromo-2-pyridinyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43520687
N-(4-bromophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 112729813
5-chloro-N-(2,5-dibromophenyl)-4-nitrothiophene-2-sulfonamide
CID 80735740
N-(4-bromo-3-chlorophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 107612754
N-(6-bromo-2-pyridinyl)-2,5-dichlorothiophene-3-sulfonamide
CID 43520652
N-(6-bromo-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 43520632
N-(3-bromo-4-fluorophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 104777143
N-(2-bromo-4-fluorophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80735629
5-chloro-N-(4-hydroxyphenyl)-4-nitrothiophene-2-sulfonamide
CID 10246315
5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80741638

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide (CID 80742323) is N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Br)n2)sc1Cl.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide?
The InChIKey is PGEXRKXSWUVWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3O4S2/c10-6-2-1-3-7(12-6)13-20(17,18)8-4-5(14(15)16)9(11)19-8/h1-4H,(H,12,13).
What are the key properties of N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide?
N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide has a molecular weight of 398.65 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-5-chloro-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80742323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).