3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C19H21N7O3S2 — CID 118266652

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(CCCCCO)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H21N7O3S2/c20-19-22-16-13(6-4-7-14(16)30-19)12-9-8-11(5-2-1-3-10-27)17(31(21,28)29)15(12)18-23-25-26-24-18/h4,6-9,27H,1-3,5,10H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26)
InChIKeyYEXSMPGVXBWSMW-UHFFFAOYSA-N
MW459.56 g/mol
LogP2.08
Rot. Bonds8

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266652) has the molecular formula C19H21N7O3S2 and a molecular weight of 459.56 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266652
Molecular FormulaC19H21N7O3S2
Molecular Weight459.56 g/mol
Exact Mass459.11
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(CCCCCO)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C19H21N7O3S2/c20-19-22-16-13(6-4-7-14(16)30-19)12-9-8-11(5-2-1-3-10-27)17(31(21,28)29)15(12)18-23-25-26-24-18/h4,6-9,27H,1-3,5,10H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26)
InChIKeyYEXSMPGVXBWSMW-UHFFFAOYSA-N
XLogP2.08
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.08
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-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266652) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(CCCCCO)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is YEXSMPGVXBWSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S2/c20-19-22-16-13(6-4-7-14(16)30-19)12-9-8-11(5-2-1-3-10-27)17(31(21,28)29)15(12)18-23-25-26-24-18/h4,6-9,27H,1-3,5,10H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 459.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).