N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide

C26H34N4O4S — CID 57399435

IUPACN-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide
SMILESCC(=O)NCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C26H34N4O4S/c1-18(31)27-11-7-20-15-22(8-12-28-20)35(32,33)21-5-6-24-23(16-21)29-25(26(2,3)4)30(24)17-19-9-13-34-14-10-19/h5-6,8,12,15-16,19H,7,9-11,13-14,17H2,1-4H3,(H,27,31)
InChIKeyBQVOMBBRESRGRI-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.67
Rot. Bonds7

About N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide

N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide (PubChem CID 57399435) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide
PubChem CID57399435
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC NameN-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide
SMILESCC(=O)NCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIInChI=1S/C26H34N4O4S/c1-18(31)27-11-7-20-15-22(8-12-28-20)35(32,33)21-5-6-24-23(16-21)29-25(26(2,3)4)30(24)17-19-9-13-34-14-10-19/h5-6,8,12,15-16,19H,7,9-11,13-14,17H2,1-4H3,(H,27,31)
InChIKeyBQVOMBBRESRGRI-UHFFFAOYSA-N
XLogP3.67
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide (CID 57399435) is N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide is CC(=O)NCCc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1.
What is the InChIKey of N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide?
The InChIKey is BQVOMBBRESRGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-18(31)27-11-7-20-15-22(8-12-28-20)35(32,33)21-5-6-24-23(16-21)29-25(26(2,3)4)30(24)17-19-9-13-34-14-10-19/h5-6,8,12,15-16,19H,7,9-11,13-14,17H2,1-4H3,(H,27,31).
What are the key properties of N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide?
N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide has a molecular weight of 498.65 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 57399435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).