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

C23H29N3O3S — CID 24794743

IUPAC2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
SMILESCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C23H29N3O3S/c1-16-13-19(7-10-24-16)30(27,28)18-5-6-21-20(14-18)25-22(23(2,3)4)26(21)15-17-8-11-29-12-9-17/h5-7,10,13-14,17H,8-9,11-12,15H2,1-4H3
InChIKeyFXPGCOOTNCEQQC-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.30
Rot. Bonds4

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

2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 24794743) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID24794743
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
SMILESCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C23H29N3O3S/c1-16-13-19(7-10-24-16)30(27,28)18-5-6-21-20(14-18)25-22(23(2,3)4)26(21)15-17-8-11-29-12-9-17/h5-7,10,13-14,17H,8-9,11-12,15H2,1-4H3
InChIKeyFXPGCOOTNCEQQC-UHFFFAOYSA-N
XLogP4.30
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole (CID 24794743) is 2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole is Cc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1.
What is the InChIKey of 2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is FXPGCOOTNCEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-16-13-19(7-10-24-16)30(27,28)18-5-6-21-20(14-18)25-22(23(2,3)4)26(21)15-17-8-11-29-12-9-17/h5-7,10,13-14,17H,8-9,11-12,15H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 427.57 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2-methyl-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 24794743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).