2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole

C22H26ClN3O2S — CID 1430426

IUPAC2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIInChI=1S/C22H26ClN3O2S/c1-22(2,3)16-4-7-18(8-5-16)29(27,28)26-12-10-15(11-13-26)21-24-19-9-6-17(23)14-20(19)25-21/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)
InChIKeyGNZOGHIBRLASHC-UHFFFAOYSA-N
MW431.99 g/mol
LogP5.08
Rot. Bonds3

About 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole

2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole (PubChem CID 1430426) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole
PubChem CID1430426
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIInChI=1S/C22H26ClN3O2S/c1-22(2,3)16-4-7-18(8-5-16)29(27,28)26-12-10-15(11-13-26)21-24-19-9-6-17(23)14-20(19)25-21/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)
InChIKeyGNZOGHIBRLASHC-UHFFFAOYSA-N
XLogP5.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.99
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole 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 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole?
The IUPAC name of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole (CID 1430426) is 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole is CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole?
The InChIKey is GNZOGHIBRLASHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-22(2,3)16-4-7-18(8-5-16)29(27,28)26-12-10-15(11-13-26)21-24-19-9-6-17(23)14-20(19)25-21/h4-9,14-15H,10-13H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole?
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole has a molecular weight of 431.99 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-1H-benzimidazole is sourced from PubChem (CID 1430426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).