6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H16N8O4S2 — CID 145214938

IUPAC6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)c1ccc(-c2ccc3c(=O)[nH]cnc3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H16N8O4S2/c18-5-6-30(27)13-4-3-10(9-1-2-11-12(7-9)20-8-21-17(11)26)14(15(13)31(19,28)29)16-22-24-25-23-16/h1-4,7-8H,5-6,18H2,(H2,19,28,29)(H,20,21,26)(H,22,23,24,25)
InChIKeyXQBXMPCJMFXMIG-UHFFFAOYSA-N
MW460.50 g/mol
LogP-0.52
Rot. Bonds6

About 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 145214938) has the molecular formula C17H16N8O4S2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID145214938
Molecular FormulaC17H16N8O4S2
Molecular Weight460.50 g/mol
Exact Mass460.07
IUPAC Name6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)c1ccc(-c2ccc3c(=O)[nH]cnc3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H16N8O4S2/c18-5-6-30(27)13-4-3-10(9-1-2-11-12(7-9)20-8-21-17(11)26)14(15(13)31(19,28)29)16-22-24-25-23-16/h1-4,7-8H,5-6,18H2,(H2,19,28,29)(H,20,21,26)(H,22,23,24,25)
InChIKeyXQBXMPCJMFXMIG-UHFFFAOYSA-N
XLogP-0.52
TPSA203.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2-aminoethylsulfinyl)-3-(6-amino-5-methyl-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 145220062
6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide
CID 145214736
6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 145214552
6-bromo-3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266420
4-[2-sulfamoyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 118256777
3-(6-amino-3-pyridinyl)-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266264
6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150185
1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311115
6-(2-aminoethylsulfonyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150221
6-[(4-aminocyclohexyl)methyl]-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266265
2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate
CID 135150089
4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311300

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 145214938) is 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCS(=O)c1ccc(-c2ccc3c(=O)[nH]cnc3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is XQBXMPCJMFXMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O4S2/c18-5-6-30(27)13-4-3-10(9-1-2-11-12(7-9)20-8-21-17(11)26)14(15(13)31(19,28)29)16-22-24-25-23-16/h1-4,7-8H,5-6,18H2,(H2,19,28,29)(H,20,21,26)(H,22,23,24,25).
What are the key properties of 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 460.50 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145214938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).