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

C18H20N8O2S2 — CID 118266580

IUPAC3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN(C)CCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H20N8O2S2/c1-26(2)10-9-20-18-21-16-12(6-3-7-13(16)29-18)11-5-4-8-14(30(19,27)28)15(11)17-22-24-25-23-17/h3-8H,9-10H2,1-2H3,(H,20,21)(H2,19,27,28)(H,22,23,24,25)
InChIKeyWWQNUIGEHLWCIA-UHFFFAOYSA-N
MW444.55 g/mol
LogP1.76
Rot. Bonds7

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

3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266580) has the molecular formula C18H20N8O2S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266580
Molecular FormulaC18H20N8O2S2
Molecular Weight444.55 g/mol
Exact Mass444.12
IUPAC Name3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN(C)CCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H20N8O2S2/c1-26(2)10-9-20-18-21-16-12(6-3-7-13(16)29-18)11-5-4-8-14(30(19,27)28)15(11)17-22-24-25-23-17/h3-8H,9-10H2,1-2H3,(H,20,21)(H2,19,27,28)(H,22,23,24,25)
InChIKeyWWQNUIGEHLWCIA-UHFFFAOYSA-N
XLogP1.76
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266580) is 3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is CN(C)CCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is WWQNUIGEHLWCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2S2/c1-26(2)10-9-20-18-21-16-12(6-3-7-13(16)29-18)11-5-4-8-14(30(19,27)28)15(11)17-22-24-25-23-17/h3-8H,9-10H2,1-2H3,(H,20,21)(H2,19,27,28)(H,22,23,24,25).
What are the key properties of 3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 444.55 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).