5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide

C9H9ClN4O5S2 — CID 106415831

IUPAC5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1nc(CCNS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)no1
InChIInChI=1S/C9H9ClN4O5S2/c1-5-12-7(13-19-5)2-3-11-21(17,18)8-4-6(14(15)16)9(10)20-8/h4,11H,2-3H2,1H3
InChIKeyBDWZNNHAIMUBBE-UHFFFAOYSA-N
MW352.78 g/mol
LogP1.52
Rot. Bonds6

About 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide

5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 106415831) has the molecular formula C9H9ClN4O5S2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide
PubChem CID106415831
Molecular FormulaC9H9ClN4O5S2
Molecular Weight352.78 g/mol
Exact Mass351.97
IUPAC Name5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1nc(CCNS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)no1
InChIInChI=1S/C9H9ClN4O5S2/c1-5-12-7(13-19-5)2-3-11-21(17,18)8-4-6(14(15)16)9(10)20-8/h4,11H,2-3H2,1H3
InChIKeyBDWZNNHAIMUBBE-UHFFFAOYSA-N
XLogP1.52
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 51.52
H-Bond Donors ≤ 51
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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Related Compounds

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-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
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
5-chloro-4-nitro-N-(2-pyridin-3-ylethyl)thiophene-2-sulfonamide
CID 112729910
5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 80741978
5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80741851
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
CID 106235500

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide (CID 106415831) is 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide is Cc1nc(CCNS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)no1.
What is the InChIKey of 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is BDWZNNHAIMUBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O5S2/c1-5-12-7(13-19-5)2-3-11-21(17,18)8-4-6(14(15)16)9(10)20-8/h4,11H,2-3H2,1H3.
What are the key properties of 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide?
5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 352.78 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 106415831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).