3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H16N8O3S2 — CID 145219938

IUPAC3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESN#Cc1cccc(-c2ccc(S(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)c1N
InChIInChI=1S/C17H16N8O3S2/c18-6-9-2-1-3-12(15(9)19)11-4-5-13(29(26)10-7-21-8-10)16(30(20,27)28)14(11)17-22-24-25-23-17/h1-5,10,21H,7-8,19H2,(H2,20,27,28)(H,22,23,24,25)
InChIKeyOVQMMZFJVZGPIA-UHFFFAOYSA-N
MW444.50 g/mol
LogP-0.29
Rot. Bonds5

About 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 145219938) has the molecular formula C17H16N8O3S2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID145219938
Molecular FormulaC17H16N8O3S2
Molecular Weight444.50 g/mol
Exact Mass444.08
IUPAC Name3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESN#Cc1cccc(-c2ccc(S(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)c1N
InChIInChI=1S/C17H16N8O3S2/c18-6-9-2-1-3-12(15(9)19)11-4-5-13(29(26)10-7-21-8-10)16(30(20,27)28)14(11)17-22-24-25-23-17/h1-5,10,21H,7-8,19H2,(H2,20,27,28)(H,22,23,24,25)
InChIKeyOVQMMZFJVZGPIA-UHFFFAOYSA-N
XLogP-0.29
TPSA193.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 145219938) is 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is N#Cc1cccc(-c2ccc(S(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)c1N.
What is the InChIKey of 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is OVQMMZFJVZGPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O3S2/c18-6-9-2-1-3-12(15(9)19)11-4-5-13(29(26)10-7-21-8-10)16(30(20,27)28)14(11)17-22-24-25-23-17/h1-5,10,21H,7-8,19H2,(H2,20,27,28)(H,22,23,24,25).
What are the key properties of 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 444.50 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-cyanophenyl)-6-(azetidin-3-ylsulfinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145219938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).