3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C19H18N8O6S4 — CID 135310752

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N4CC5CC4CS5(=O)=O)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H18N8O6S4/c20-19-22-16-12(2-1-3-13(16)34-19)11-4-5-14(17(36(21,30)31)15(11)18-23-25-26-24-18)37(32,33)27-7-10-6-9(27)8-35(10,28)29/h1-5,9-10H,6-8H2,(H2,20,22)(H2,21,30,31)(H,23,24,25,26)
InChIKeyGWPDAIVBRKEDSC-UHFFFAOYSA-N
MW582.67 g/mol
LogP-0.07
Rot. Bonds5

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135310752) has the molecular formula C19H18N8O6S4 and a molecular weight of 582.67 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135310752
Molecular FormulaC19H18N8O6S4
Molecular Weight582.67 g/mol
Exact Mass582.02
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)N4CC5CC4CS5(=O)=O)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H18N8O6S4/c20-19-22-16-12(2-1-3-13(16)34-19)11-4-5-14(17(36(21,30)31)15(11)18-23-25-26-24-18)37(32,33)27-7-10-6-9(27)8-35(10,28)29/h1-5,9-10H,6-8H2,(H2,20,22)(H2,21,30,31)(H,23,24,25,26)
InChIKeyGWPDAIVBRKEDSC-UHFFFAOYSA-N
XLogP-0.07
TPSA225.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135310752) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)N4CC5CC4CS5(=O)=O)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is GWPDAIVBRKEDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O6S4/c20-19-22-16-12(2-1-3-13(16)34-19)11-4-5-14(17(36(21,30)31)15(11)18-23-25-26-24-18)37(32,33)27-7-10-6-9(27)8-35(10,28)29/h1-5,9-10H,6-8H2,(H2,20,22)(H2,21,30,31)(H,23,24,25,26).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 582.67 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135310752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).