N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide

C12H11N3O3S2 — CID 2811534

IUPACN-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1ccsc1CNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C12H11N3O3S2/c1-8-5-6-19-10(8)7-13-20(16,17)11-4-2-3-9-12(11)15-18-14-9/h2-6,13H,7H2,1H3
InChIKeyMPVKNIWKSRIHKZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.07
Rot. Bonds4

About N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 2811534) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID2811534
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1ccsc1CNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C12H11N3O3S2/c1-8-5-6-19-10(8)7-13-20(16,17)11-4-2-3-9-12(11)15-18-14-9/h2-6,13H,7H2,1H3
InChIKeyMPVKNIWKSRIHKZ-UHFFFAOYSA-N
XLogP2.07
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(methylsulfanyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 6468224
N-[4-(aminosulfonyl)benzyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 2738727
N-benzyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 756486
N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide
CID 2821812
N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 2810889
N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 177262092
N-(methyl-oxo-phenyl-lambda6-sulfanylidene)-2,1,3-benzoxadiazole-4-sulfonamide
CID 2821522
5-(Thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole
CID 2821724
N-(4-fluorobenzyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 5061080
N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 34159247
N-(2-amino-2-ethylbutyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 86780754
N-[(S)-thiophen-2-yl(thiophen-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 129357372

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 2811534) is N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide is Cc1ccsc1CNS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is MPVKNIWKSRIHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c1-8-5-6-19-10(8)7-13-20(16,17)11-4-2-3-9-12(11)15-18-14-9/h2-6,13H,7H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 309.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 2811534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).