1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol

C20H21N3O3S — CID 10833850

IUPAC1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol
SMILESC#CCC(O)(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H21N3O3S/c1-4-12-20(24,15-8-6-5-7-9-15)16-10-11-17-18(13-16)23(19(21)22-17)27(25,26)14(2)3/h1,5-11,13-14,24H,12H2,2-3H3,(H2,21,22)
InChIKeyCBRNIEIKWWVSAG-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.46
Rot. Bonds5

About 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol

1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol (PubChem CID 10833850) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol.

Molecular Properties

Compound Name1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol
PubChem CID10833850
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol
SMILESC#CCC(O)(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H21N3O3S/c1-4-12-20(24,15-8-6-5-7-9-15)16-10-11-17-18(13-16)23(19(21)22-17)27(25,26)14(2)3/h1,5-11,13-14,24H,12H2,2-3H3,(H2,21,22)
InChIKeyCBRNIEIKWWVSAG-UHFFFAOYSA-N
XLogP2.46
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol?
The IUPAC name of 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol (CID 10833850) is 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol.
What is the SMILES notation for 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol?
The canonical SMILES for 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol is C#CCC(O)(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1.
What is the InChIKey of 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol?
The InChIKey is CBRNIEIKWWVSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-12-20(24,15-8-6-5-7-9-15)16-10-11-17-18(13-16)23(19(21)22-17)27(25,26)14(2)3/h1,5-11,13-14,24H,12H2,2-3H3,(H2,21,22).
What are the key properties of 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol?
1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol has a molecular weight of 383.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol is sourced from PubChem (CID 10833850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).