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

C22H26ClN3O3S — CID 24794677

IUPAC2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(Cl)c3)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H26ClN3O3S/c1-22(2,3)21-25-18-12-16(30(27,28)17-6-9-24-20(23)13-17)4-5-19(18)26(21)14-15-7-10-29-11-8-15/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3
InChIKeyMSGFUCWYDUGZLI-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.64
Rot. Bonds4

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

2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 24794677) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID24794677
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(Cl)c3)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H26ClN3O3S/c1-22(2,3)21-25-18-12-16(30(27,28)17-6-9-24-20(23)13-17)4-5-19(18)26(21)14-15-7-10-29-11-8-15/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3
InChIKeyMSGFUCWYDUGZLI-UHFFFAOYSA-N
XLogP4.64
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
CID 24794708
3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 58010580
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
CID 58010533
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296
5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide
CID 58010534
4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine
CID 118945878
2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole
CID 118945865
2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 143602895
5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole
CID 58010414
N-[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]acetamide
CID 118945803
2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride
CID 159072158
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
CID 23659908

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole (CID 24794677) is 2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole is CC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(Cl)c3)ccc2n1CC1CCOCC1.
What is the InChIKey of 2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is MSGFUCWYDUGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-22(2,3)21-25-18-12-16(30(27,28)17-6-9-24-20(23)13-17)4-5-19(18)26(21)14-15-7-10-29-11-8-15/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole?
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 447.99 g/mol, XLogP of 4.64, 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-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 24794677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).