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3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

C19H20N8O4S2 — CID 159946543

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)[C@H]4CCNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1
InChIInChI=1S/C19H20N8O4S2/c20-19-25-13-3-1-2-12(16(13)26-19)11-4-5-14(32(28,29)10-6-7-22-8-10)17(33(21,30)31)15(11)18-23-9-24-27-18/h1-5,10,22H,6-9H2,(H3,20,25,26)(H2,21,30,31)/t10-/m0/s1
InChIKeyOBOFZLCUETWVKM-JTQLQIEISA-N
MW488.56 g/mol
LogP0.76
Rot. Bonds5

About 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 159946543) has the molecular formula C19H20N8O4S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID159946543
Molecular FormulaC19H20N8O4S2
Molecular Weight488.56 g/mol
Exact Mass488.10
IUPAC Name3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)[C@H]4CCNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1
InChIInChI=1S/C19H20N8O4S2/c20-19-25-13-3-1-2-12(16(13)26-19)11-4-5-14(32(28,29)10-6-7-22-8-10)17(33(21,30)31)15(11)18-23-9-24-27-18/h1-5,10,22H,6-9H2,(H3,20,25,26)(H2,21,30,31)/t10-/m0/s1
InChIKeyOBOFZLCUETWVKM-JTQLQIEISA-N
XLogP0.76
TPSA198.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 159946543) is 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)[C@H]4CCNC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2[nH]1.
What is the InChIKey of 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is OBOFZLCUETWVKM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20N8O4S2/c20-19-25-13-3-1-2-12(16(13)26-19)11-4-5-14(32(28,29)10-6-7-22-8-10)17(33(21,30)31)15(11)18-23-9-24-27-18/h1-5,10,22H,6-9H2,(H3,20,25,26)(H2,21,30,31)/t10-/m0/s1.
What are the key properties of 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 488.56 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 159946543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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