[1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol

C29H26N2O4S — CID 155392012

IUPAC[1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(Oc3cccc(S(C)(=O)=O)c3)cc21
InChIInChI=1S/C29H26N2O4S/c1-3-31-27-20-24(35-23-15-10-16-25(19-23)36(2,33)34)17-18-26(27)30-28(31)29(32,21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-20,32H,3H2,1-2H3
InChIKeyDABLDTUPUCQDQQ-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.54
Rot. Bonds7

About [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol

[1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol (PubChem CID 155392012) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol
PubChem CID155392012
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name[1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(Oc3cccc(S(C)(=O)=O)c3)cc21
InChIInChI=1S/C29H26N2O4S/c1-3-31-27-20-24(35-23-15-10-16-25(19-23)36(2,33)34)17-18-26(27)30-28(31)29(32,21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-20,32H,3H2,1-2H3
InChIKeyDABLDTUPUCQDQQ-UHFFFAOYSA-N
XLogP5.54
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-ethyl-6-propylbenzimidazol-2-yl)-diphenylmethanol
CID 118516006
[1-ethyl-6-(1-ethylpyrazol-4-yl)benzimidazol-2-yl]-diphenylmethanol
CID 118519218
N-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2-hydroxyacetamide
CID 126729861
2-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoro-N-methylacetamide
CID 126729829
(6-ethylsulfonyl-1-methylbenzimidazol-2-yl)-diphenylmethanol
CID 126726372
N-(2-acetamidoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515855
(2S)-N-[[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]methyl]-2-hydroxypropanamide
CID 126726341
[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-morpholin-4-ylmethanone
CID 126726272
tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate
CID 118516021
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
CID 126726531
3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 126726534
2-[3-ethyl-2-[hydroxy(diphenyl)methyl]imidazo[4,5-c]pyridin-6-yl]oxyethanol
CID 126726489

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol?
The IUPAC name of [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol (CID 155392012) is [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol.
What is the SMILES notation for [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol?
The canonical SMILES for [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(Oc3cccc(S(C)(=O)=O)c3)cc21.
What is the InChIKey of [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol?
The InChIKey is DABLDTUPUCQDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-3-31-27-20-24(35-23-15-10-16-25(19-23)36(2,33)34)17-18-26(27)30-28(31)29(32,21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-20,32H,3H2,1-2H3.
What are the key properties of [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol?
[1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol has a molecular weight of 498.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol is sourced from PubChem (CID 155392012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).