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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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).