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

C19H22N8O2S2 — CID 118266020

IUPAC3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCCCCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H22N8O2S2/c20-10-2-1-3-11-22-19-23-17-13(7-4-8-14(17)30-19)12-6-5-9-15(31(21,28)29)16(12)18-24-26-27-25-18/h4-9H,1-3,10-11,20H2,(H,22,23)(H2,21,28,29)(H,24,25,26,27)
InChIKeySDXRYHFOGSJJMI-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.33
Rot. Bonds9

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

3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266020) has the molecular formula C19H22N8O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266020
Molecular FormulaC19H22N8O2S2
Molecular Weight458.57 g/mol
Exact Mass458.13
IUPAC Name3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCCCCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H22N8O2S2/c20-10-2-1-3-11-22-19-23-17-13(7-4-8-14(17)30-19)12-6-5-9-15(31(21,28)29)16(12)18-24-26-27-25-18/h4-9H,1-3,10-11,20H2,(H,22,23)(H2,21,28,29)(H,24,25,26,27)
InChIKeySDXRYHFOGSJJMI-UHFFFAOYSA-N
XLogP2.33
TPSA165.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266020) is 3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCCCCNc1nc2c(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is SDXRYHFOGSJJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2S2/c20-10-2-1-3-11-22-19-23-17-13(7-4-8-14(17)30-19)12-6-5-9-15(31(21,28)29)16(12)18-24-26-27-25-18/h4-9H,1-3,10-11,20H2,(H,22,23)(H2,21,28,29)(H,24,25,26,27).
What are the key properties of 3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 458.57 g/mol, XLogP of 2.33, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-aminopentylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).