2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole

C17H17ClN4O2S — CID 18277292

IUPAC2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(Cl)nc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H17ClN4O2S/c18-16-6-5-13(11-19-16)25(23,24)22-9-7-12(8-10-22)17-20-14-3-1-2-4-15(14)21-17/h1-6,11-12H,7-10H2,(H,20,21)
InChIKeyUYFCJRGLVXRPOQ-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.18
Rot. Bonds3

About 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole

2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole (PubChem CID 18277292) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole
PubChem CID18277292
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(Cl)nc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H17ClN4O2S/c18-16-6-5-13(11-19-16)25(23,24)22-9-7-12(8-10-22)17-20-14-3-1-2-4-15(14)21-17/h1-6,11-12H,7-10H2,(H,20,21)
InChIKeyUYFCJRGLVXRPOQ-UHFFFAOYSA-N
XLogP3.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole (CID 18277292) is 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole is O=S(=O)(c1ccc(Cl)nc1)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole?
The InChIKey is UYFCJRGLVXRPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c18-16-6-5-13(11-19-16)25(23,24)22-9-7-12(8-10-22)17-20-14-3-1-2-4-15(14)21-17/h1-6,11-12H,7-10H2,(H,20,21).
What are the key properties of 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole?
2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole has a molecular weight of 376.87 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 18277292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).