3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C16H16N8O2S2 — CID 118266579

IUPAC3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C16H16N8O2S2/c17-7-8-19-16-20-14-10(4-1-5-11(14)27-16)9-3-2-6-12(28(18,25)26)13(9)15-21-23-24-22-15/h1-6H,7-8,17H2,(H,19,20)(H2,18,25,26)(H,21,22,23,24)
InChIKeyRAWVEWIYRBHAPO-UHFFFAOYSA-N
MW416.49 g/mol
LogP1.16
Rot. Bonds6

About 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266579) has the molecular formula C16H16N8O2S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266579
Molecular FormulaC16H16N8O2S2
Molecular Weight416.49 g/mol
Exact Mass416.08
IUPAC Name3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C16H16N8O2S2/c17-7-8-19-16-20-14-10(4-1-5-11(14)27-16)9-3-2-6-12(28(18,25)26)13(9)15-21-23-24-22-15/h1-6H,7-8,17H2,(H,19,20)(H2,18,25,26)(H,21,22,23,24)
InChIKeyRAWVEWIYRBHAPO-UHFFFAOYSA-N
XLogP1.16
TPSA165.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266579) is 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is RAWVEWIYRBHAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O2S2/c17-7-8-19-16-20-14-10(4-1-5-11(14)27-16)9-3-2-6-12(28(18,25)26)13(9)15-21-23-24-22-15/h1-6H,7-8,17H2,(H,19,20)(H2,18,25,26)(H,21,22,23,24).
What are the key properties of 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 416.49 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).