4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one

C22H27N3O4S — CID 24794708

IUPAC4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3cc[nH]c(=O)c3)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)21-24-18-12-16(30(27,28)17-6-9-23-20(26)13-17)4-5-19(18)25(21)14-15-7-10-29-11-8-15/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,23,26)
InChIKeyQLJFVLAZSCMEBA-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.28
Rot. Bonds4

About 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one

4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one (PubChem CID 24794708) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
PubChem CID24794708
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3cc[nH]c(=O)c3)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)21-24-18-12-16(30(27,28)17-6-9-23-20(26)13-17)4-5-19(18)25(21)14-15-7-10-29-11-8-15/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,23,26)
InChIKeyQLJFVLAZSCMEBA-UHFFFAOYSA-N
XLogP3.28
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one?
The IUPAC name of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one (CID 24794708) is 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one is CC(C)(C)c1nc2cc(S(=O)(=O)c3cc[nH]c(=O)c3)ccc2n1CC1CCOCC1.
What is the InChIKey of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one?
The InChIKey is QLJFVLAZSCMEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-22(2,3)21-24-18-12-16(30(27,28)17-6-9-23-20(26)13-17)4-5-19(18)25(21)14-15-7-10-29-11-8-15/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,23,26).
What are the key properties of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one?
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one has a molecular weight of 429.54 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 24794708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).