2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole

C24H31N3O4S2 — CID 118945828

IUPAC2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(S(C)(=O)=O)cn3)ccc2n1CC1CCCCC1
InChIInChI=1S/C24H31N3O4S2/c1-24(2,3)23-26-20-14-18(10-12-21(20)27(23)16-17-8-6-5-7-9-17)33(30,31)22-13-11-19(15-25-22)32(4,28)29/h10-15,17H,5-9,16H2,1-4H3
InChIKeyLJBCNSZXMZWYHJ-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.55
Rot. Bonds5

About 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole

2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole (PubChem CID 118945828) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole
PubChem CID118945828
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC Name2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(S(C)(=O)=O)cn3)ccc2n1CC1CCCCC1
InChIInChI=1S/C24H31N3O4S2/c1-24(2,3)23-26-20-14-18(10-12-21(20)27(23)16-17-8-6-5-7-9-17)33(30,31)22-13-11-19(15-25-22)32(4,28)29/h10-15,17H,5-9,16H2,1-4H3
InChIKeyLJBCNSZXMZWYHJ-UHFFFAOYSA-N
XLogP4.55
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one
CID 118945861
2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole
CID 118945860
N-[[5-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]methyl]acetamide
CID 118945867
N-[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]acetamide
CID 118945803
4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine
CID 118945878
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]benzenesulfonamide
CID 11166194
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794677
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
CID 24794708
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 11465273

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole?
The IUPAC name of 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole (CID 118945828) is 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole.
What is the SMILES notation for 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole?
The canonical SMILES for 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole is CC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(S(C)(=O)=O)cn3)ccc2n1CC1CCCCC1.
What is the InChIKey of 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole?
The InChIKey is LJBCNSZXMZWYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-24(2,3)23-26-20-14-18(10-12-21(20)27(23)16-17-8-6-5-7-9-17)33(30,31)22-13-11-19(15-25-22)32(4,28)29/h10-15,17H,5-9,16H2,1-4H3.
What are the key properties of 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole?
2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole has a molecular weight of 489.66 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole is sourced from PubChem (CID 118945828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).