4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine

C26H33N3O4S — CID 112769852

IUPAC4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCC(C)(C)c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC2CCCO2)cc1
InChIInChI=1S/C26H33N3O4S/c1-26(2,3)20-8-6-19(7-9-20)25-27-23-17-22(34(30,31)28-12-15-32-16-13-28)10-11-24(23)29(25)18-21-5-4-14-33-21/h6-11,17,21H,4-5,12-16,18H2,1-3H3
InChIKeyDAOFFLCPCGPQNE-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.20
Rot. Bonds5

About 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine

4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 112769852) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
PubChem CID112769852
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCC(C)(C)c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC2CCCO2)cc1
InChIInChI=1S/C26H33N3O4S/c1-26(2,3)20-8-6-19(7-9-20)25-27-23-17-22(34(30,31)28-12-15-32-16-13-28)10-11-24(23)29(25)18-21-5-4-14-33-21/h6-11,17,21H,4-5,12-16,18H2,1-3H3
InChIKeyDAOFFLCPCGPQNE-UHFFFAOYSA-N
XLogP4.20
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dimethyl-4-[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]phenol
CID 136791714
N-[2-[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 92769036
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096131
4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98366380
4-[1-(oxolan-2-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46097827
4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46097828
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98170114
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3170433
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123
methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 92818789

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine (CID 112769852) is 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine is CC(C)(C)c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC2CCCO2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is DAOFFLCPCGPQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-26(2,3)20-8-6-19(7-9-20)25-27-23-17-22(34(30,31)28-12-15-32-16-13-28)10-11-24(23)29(25)18-21-5-4-14-33-21/h6-11,17,21H,4-5,12-16,18H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 483.63 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 112769852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).