2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole

C26H35N3O4S — CID 57402953

IUPAC2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
SMILESCOCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)25-28-23-17-21(7-8-24(23)29(25)18-19-10-14-33-15-11-19)34(30,31)22-9-12-27-20(16-22)6-5-13-32-4/h7-9,12,16-17,19H,5-6,10-11,13-15,18H2,1-4H3
InChIKeyVDWODMZVUHYEHU-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.57
Rot. Bonds8

About 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole

2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 57402953) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID57402953
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
SMILESCOCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C26H35N3O4S/c1-26(2,3)25-28-23-17-21(7-8-24(23)29(25)18-19-10-14-33-15-11-19)34(30,31)22-9-12-27-20(16-22)6-5-13-32-4/h7-9,12,16-17,19H,5-6,10-11,13-15,18H2,1-4H3
InChIKeyVDWODMZVUHYEHU-UHFFFAOYSA-N
XLogP4.57
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole (CID 57402953) is 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole is COCCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1.
What is the InChIKey of 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is VDWODMZVUHYEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-26(2,3)25-28-23-17-21(7-8-24(23)29(25)18-19-10-14-33-15-11-19)34(30,31)22-9-12-27-20(16-22)6-5-13-32-4/h7-9,12,16-17,19H,5-6,10-11,13-15,18H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 485.65 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[2-(3-methoxypropyl)-4-pyridinyl]sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 57402953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).