6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H18N8O4S2 — CID 135149540

IUPAC6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2cccc3cc(N)ncc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H18N8O4S2/c19-6-7-31(27,28)14-5-4-12(11-3-1-2-10-8-15(20)22-9-13(10)11)16(17(14)32(21,29)30)18-23-25-26-24-18/h1-5,8-9H,6-7,19H2,(H2,20,22)(H2,21,29,30)(H,23,24,25,26)
InChIKeyUHFCOOBYWTVRBZ-UHFFFAOYSA-N
MW474.53 g/mol
LogP0.04
Rot. Bonds6

About 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149540) has the molecular formula C18H18N8O4S2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149540
Molecular FormulaC18H18N8O4S2
Molecular Weight474.53 g/mol
Exact Mass474.09
IUPAC Name6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2cccc3cc(N)ncc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H18N8O4S2/c19-6-7-31(27,28)14-5-4-12(11-3-1-2-10-8-15(20)22-9-13(10)11)16(17(14)32(21,29)30)18-23-25-26-24-18/h1-5,8-9H,6-7,19H2,(H2,20,22)(H2,21,29,30)(H,23,24,25,26)
InChIKeyUHFCOOBYWTVRBZ-UHFFFAOYSA-N
XLogP0.04
TPSA213.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149540) is 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCS(=O)(=O)c1ccc(-c2cccc3cc(N)ncc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is UHFCOOBYWTVRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O4S2/c19-6-7-31(27,28)14-5-4-12(11-3-1-2-10-8-15(20)22-9-13(10)11)16(17(14)32(21,29)30)18-23-25-26-24-18/h1-5,8-9H,6-7,19H2,(H2,20,22)(H2,21,29,30)(H,23,24,25,26).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 474.53 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-(3-aminoisoquinolin-8-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).