3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H15N7O3S — CID 123977658

IUPAC3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC(O)c1nccc2cc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)ccc12
InChIInChI=1S/C17H15N7O3S/c18-16(25)15-12-5-4-9(8-10(12)6-7-20-15)11-2-1-3-13(28(19,26)27)14(11)17-21-23-24-22-17/h1-8,16,25H,18H2,(H2,19,26,27)(H,21,22,23,24)
InChIKeyWOAYRKCGXACIHF-UHFFFAOYSA-N
MW397.42 g/mol
LogP0.68
Rot. Bonds4

About 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 123977658) has the molecular formula C17H15N7O3S and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID123977658
Molecular FormulaC17H15N7O3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC(O)c1nccc2cc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)ccc12
InChIInChI=1S/C17H15N7O3S/c18-16(25)15-12-5-4-9(8-10(12)6-7-20-15)11-2-1-3-13(28(19,26)27)14(11)17-21-23-24-22-17/h1-8,16,25H,18H2,(H2,19,26,27)(H,21,22,23,24)
InChIKeyWOAYRKCGXACIHF-UHFFFAOYSA-N
XLogP0.68
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 123977658) is 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NC(O)c1nccc2cc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)ccc12.
What is the InChIKey of 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is WOAYRKCGXACIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O3S/c18-16(25)15-12-5-4-9(8-10(12)6-7-20-15)11-2-1-3-13(28(19,26)27)14(11)17-21-23-24-22-17/h1-8,16,25H,18H2,(H2,19,26,27)(H,21,22,23,24).
What are the key properties of 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 397.42 g/mol, XLogP of 0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[amino(hydroxy)methyl]isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 123977658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).