1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide

C14H17N3O2S — CID 81342287

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide
SMILESCCc1nc(S(N)(=O)=O)cn1CC1Cc2ccccc21
InChIInChI=1S/C14H17N3O2S/c1-2-13-16-14(20(15,18)19)9-17(13)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11H,2,7-8H2,1H3,(H2,15,18,19)
InChIKeyNRUOJPKNCKXSAG-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.43
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide (PubChem CID 81342287) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide
PubChem CID81342287
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide
SMILESCCc1nc(S(N)(=O)=O)cn1CC1Cc2ccccc21
InChIInChI=1S/C14H17N3O2S/c1-2-13-16-14(20(15,18)19)9-17(13)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11H,2,7-8H2,1H3,(H2,15,18,19)
InChIKeyNRUOJPKNCKXSAG-UHFFFAOYSA-N
XLogP1.43
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide (CID 81342287) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide is CCc1nc(S(N)(=O)=O)cn1CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide?
The InChIKey is NRUOJPKNCKXSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-13-16-14(20(15,18)19)9-17(13)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11H,2,7-8H2,1H3,(H2,15,18,19).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide has a molecular weight of 291.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 81342287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).