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

C19H22N8O2S2 — CID 118266022

IUPAC3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN(CCCCN)c1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H22N8O2S2/c1-27(11-3-2-10-20)19-22-17-13(7-4-8-14(17)30-19)12-6-5-9-15(31(21,28)29)16(12)18-23-25-26-24-18/h4-9H,2-3,10-11,20H2,1H3,(H2,21,28,29)(H,23,24,25,26)
InChIKeyRATMVGAQTJUQLA-UHFFFAOYSA-N
MW458.57 g/mol
LogP1.97
Rot. Bonds8

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

3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266022) has the molecular formula C19H22N8O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266022
Molecular FormulaC19H22N8O2S2
Molecular Weight458.57 g/mol
Exact Mass458.13
IUPAC Name3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN(CCCCN)c1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H22N8O2S2/c1-27(11-3-2-10-20)19-22-17-13(7-4-8-14(17)30-19)12-6-5-9-15(31(21,28)29)16(12)18-23-25-26-24-18/h4-9H,2-3,10-11,20H2,1H3,(H2,21,28,29)(H,23,24,25,26)
InChIKeyRATMVGAQTJUQLA-UHFFFAOYSA-N
XLogP1.97
TPSA156.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266022) is 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is CN(CCCCN)c1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is RATMVGAQTJUQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2S2/c1-27(11-3-2-10-20)19-22-17-13(7-4-8-14(17)30-19)12-6-5-9-15(31(21,28)29)16(12)18-23-25-26-24-18/h4-9H,2-3,10-11,20H2,1H3,(H2,21,28,29)(H,23,24,25,26).
What are the key properties of 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 458.57 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-aminobutyl(methyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).