5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide

C8H6ClN3O4S3 — CID 80741647

IUPAC5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2cscn2)sc1Cl
InChIInChI=1S/C8H6ClN3O4S3/c9-8-6(12(13)14)1-7(18-8)19(15,16)11-2-5-3-17-4-10-5/h1,3-4,11H,2H2
InChIKeyLJOYREYROKSUDI-UHFFFAOYSA-N
MW339.81 g/mol
LogP2.24
Rot. Bonds5

About 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide

5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide (PubChem CID 80741647) has the molecular formula C8H6ClN3O4S3 and a molecular weight of 339.81 g/mol. Its IUPAC name is 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide
PubChem CID80741647
Molecular FormulaC8H6ClN3O4S3
Molecular Weight339.81 g/mol
Exact Mass338.92
IUPAC Name5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2cscn2)sc1Cl
InChIInChI=1S/C8H6ClN3O4S3/c9-8-6(12(13)14)1-7(18-8)19(15,16)11-2-5-3-17-4-10-5/h1,3-4,11H,2H2
InChIKeyLJOYREYROKSUDI-UHFFFAOYSA-N
XLogP2.24
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80742321
5-chloro-4-nitro-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 80742367
3-hydrazinyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 82847839
5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80741842
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide
CID 110717389
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 146421957
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide (CID 80741647) is 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCc2cscn2)sc1Cl.
What is the InChIKey of 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is LJOYREYROKSUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O4S3/c9-8-6(12(13)14)1-7(18-8)19(15,16)11-2-5-3-17-4-10-5/h1,3-4,11H,2H2.
What are the key properties of 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide?
5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 339.81 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 80741647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).