3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene

C23H27N9O2S2 — CID 145214925

About 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene

3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene (PubChem CID 145214925) has the molecular formula C23H27N9O2S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene.

Molecular Properties

• Compound Name: 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene
• PubChem CID: 145214925
• Molecular Formula: C23H27N9O2S2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.17
• IUPAC Name: 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene
• SMILES: C=C=C.Nc1nc2c(-c3ccc(SC4CCC(N)CC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1
• InChI: InChI=1S/C20H23N9O2S2.C3H4/c21-10-4-6-11(7-5-10)32-15-9-8-12(13-2-1-3-14-17(13)25-20(22)24-14)16(18(15)33(23,30)31)19-26-28-29-27-19;1-3-2/h1-3,8-11H,4-7,21H2,(H3,22,24,25)(H2,23,30,31)(H,26,27,28,29);1-2H2
• InChIKey: QZAOZNSGFNNXNT-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 195.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene?

The IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene (CID 145214925) is 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene.

What is the SMILES notation for 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene?

The canonical SMILES for 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene is C=C=C.Nc1nc2c(-c3ccc(SC4CCC(N)CC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1.

What is the InChIKey of 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene?

The InChIKey is QZAOZNSGFNNXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O2S2.C3H4/c21-10-4-6-11(7-5-10)32-15-9-8-12(13-2-1-3-14-17(13)25-20(22)24-14)16(18(15)33(23,30)31)19-26-28-29-27-19;1-3-2/h1-3,8-11H,4-7,21H2,(H3,22,24,25)(H2,23,30,31)(H,26,27,28,29);1-2H2.

What are the key properties of 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene?

3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene has a molecular weight of 525.66 g/mol, XLogP of 2.96, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene is sourced from PubChem (CID 145214925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).