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

C18H20N8O2S2 — CID 118266581

IUPAC3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCCCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H20N8O2S2/c19-9-1-2-10-21-18-22-16-12(6-3-7-13(16)29-18)11-5-4-8-14(30(20,27)28)15(11)17-23-25-26-24-17/h3-8H,1-2,9-10,19H2,(H,21,22)(H2,20,27,28)(H,23,24,25,26)
InChIKeyWBGUXJCBSVWMJO-UHFFFAOYSA-N
MW444.55 g/mol
LogP1.94
Rot. Bonds8

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

3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266581) has the molecular formula C18H20N8O2S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266581
Molecular FormulaC18H20N8O2S2
Molecular Weight444.55 g/mol
Exact Mass444.12
IUPAC Name3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCCCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H20N8O2S2/c19-9-1-2-10-21-18-22-16-12(6-3-7-13(16)29-18)11-5-4-8-14(30(20,27)28)15(11)17-23-25-26-24-17/h3-8H,1-2,9-10,19H2,(H,21,22)(H2,20,27,28)(H,23,24,25,26)
InChIKeyWBGUXJCBSVWMJO-UHFFFAOYSA-N
XLogP1.94
TPSA165.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Metallo-|A-lactamase-IN-13
CID 118257480
3-(2-amino-1,3-benzothiazol-6-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266297
3-(2-Cyanobenzo[d]thiazol-4-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257298
3-[2-[[1-(2-fluoroethyl)-4-piperidyl]amino]-1,3-benzothiazol-4-yl]-2-(1H-tetrazol-5-yl)benzenesulfonamide
CID 118266023
4-(3-Sulfamoyl-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl)benzo[d]thiazole-2-carboximidamide
CID 118266262
3-(2-amino-1,3-benzothiazol-5-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266301
US10227331, Example 72
CID 135150197
US10221163, Example 59
CID 135310691
US10221163, Example 123
CID 135310824
US10221163, Example 42
CID 135310984
US10221163, Example 49
CID 135310985
US10221163, Example 118
CID 135311143

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266581) is 3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCCCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is WBGUXJCBSVWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2S2/c19-9-1-2-10-21-18-22-16-12(6-3-7-13(16)29-18)11-5-4-8-14(30(20,27)28)15(11)17-23-25-26-24-17/h3-8H,1-2,9-10,19H2,(H,21,22)(H2,20,27,28)(H,23,24,25,26).
What are the key properties of 3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 444.55 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminobutylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).