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

C8H7ClN4O5S2 — CID 80741842

IUPAC5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1noc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)n1
InChIInChI=1S/C8H7ClN4O5S2/c1-4-11-6(18-12-4)3-10-20(16,17)7-2-5(13(14)15)8(9)19-7/h2,10H,3H2,1H3
InChIKeyJBSIJAJUXWEVBK-UHFFFAOYSA-N
MW338.75 g/mol
LogP1.48
Rot. Bonds5

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

5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80741842) has the molecular formula C8H7ClN4O5S2 and a molecular weight of 338.75 g/mol. Its IUPAC name is 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80741842
Molecular FormulaC8H7ClN4O5S2
Molecular Weight338.75 g/mol
Exact Mass337.95
IUPAC Name5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1noc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)n1
InChIInChI=1S/C8H7ClN4O5S2/c1-4-11-6(18-12-4)3-10-20(16,17)7-2-5(13(14)15)8(9)19-7/h2,10H,3H2,1H3
InChIKeyJBSIJAJUXWEVBK-UHFFFAOYSA-N
XLogP1.48
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 51.48
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-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106415831
5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80742321
5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide
CID 80741647
5-chloro-4-nitro-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 80742367
5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 146421957
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80741832

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80741842) is 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide is Cc1noc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)n1.
What is the InChIKey of 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is JBSIJAJUXWEVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O5S2/c1-4-11-6(18-12-4)3-10-20(16,17)7-2-5(13(14)15)8(9)19-7/h2,10H,3H2,1H3.
What are the key properties of 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide?
5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 338.75 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80741842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).