6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide

C14H14ClN3O2S — CID 66407160

IUPAC6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide
SMILESNc1ncc(S(=O)(=O)NCC2Cc3ccccc32)cc1Cl
InChIInChI=1S/C14H14ClN3O2S/c15-13-6-11(8-17-14(13)16)21(19,20)18-7-10-5-9-3-1-2-4-12(9)10/h1-4,6,8,10,18H,5,7H2,(H2,16,17)
InChIKeyUORZCWBHQZPQAD-UHFFFAOYSA-N
MW323.81 g/mol
LogP1.94
Rot. Bonds4

About 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide

6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide (PubChem CID 66407160) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide.

Molecular Properties

Compound Name6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide
PubChem CID66407160
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide
SMILESNc1ncc(S(=O)(=O)NCC2Cc3ccccc32)cc1Cl
InChIInChI=1S/C14H14ClN3O2S/c15-13-6-11(8-17-14(13)16)21(19,20)18-7-10-5-9-3-1-2-4-12(9)10/h1-4,6,8,10,18H,5,7H2,(H2,16,17)
InChIKeyUORZCWBHQZPQAD-UHFFFAOYSA-N
XLogP1.94
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide?
The IUPAC name of 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide (CID 66407160) is 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide.
What is the SMILES notation for 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide?
The canonical SMILES for 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide is Nc1ncc(S(=O)(=O)NCC2Cc3ccccc32)cc1Cl.
What is the InChIKey of 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide?
The InChIKey is UORZCWBHQZPQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c15-13-6-11(8-17-14(13)16)21(19,20)18-7-10-5-9-3-1-2-4-12(9)10/h1-4,6,8,10,18H,5,7H2,(H2,16,17).
What are the key properties of 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide?
6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide has a molecular weight of 323.81 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide is sourced from PubChem (CID 66407160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).