8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid

C22H25N5O4S — CID 110201341

IUPAC8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccccc2)CCc2nnc(-c3cccnc3)n2CC1
InChIInChI=1S/C22H25N5O4S/c28-22(29)17-7-5-13-26(32(30,31)19-8-2-1-3-9-19)14-11-20-24-25-21(27(20)15-10-17)18-6-4-12-23-16-18/h1-4,6,8-9,12,16-17H,5,7,10-11,13-15H2,(H,28,29)
InChIKeyWWZFSMVBSQOTGO-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.46
Rot. Bonds4

About 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid

8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid (PubChem CID 110201341) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid.

Molecular Properties

Compound Name8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid
PubChem CID110201341
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccccc2)CCc2nnc(-c3cccnc3)n2CC1
InChIInChI=1S/C22H25N5O4S/c28-22(29)17-7-5-13-26(32(30,31)19-8-2-1-3-9-19)14-11-20-24-25-21(27(20)15-10-17)18-6-4-12-23-16-18/h1-4,6,8-9,12,16-17H,5,7,10-11,13-15H2,(H,28,29)
InChIKeyWWZFSMVBSQOTGO-UHFFFAOYSA-N
XLogP2.46
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid?
The IUPAC name of 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid (CID 110201341) is 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid.
What is the SMILES notation for 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid?
The canonical SMILES for 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)CCc2nnc(-c3cccnc3)n2CC1.
What is the InChIKey of 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid?
The InChIKey is WWZFSMVBSQOTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c28-22(29)17-7-5-13-26(32(30,31)19-8-2-1-3-9-19)14-11-20-24-25-21(27(20)15-10-17)18-6-4-12-23-16-18/h1-4,6,8-9,12,16-17H,5,7,10-11,13-15H2,(H,28,29).
What are the key properties of 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid?
8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid has a molecular weight of 455.54 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid is sourced from PubChem (CID 110201341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).