2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole

C24H29N3O3S2 — CID 46096131

IUPAC2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESCc1ccc(CSc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2CC2CCCO2)cc1
InChIInChI=1S/C24H29N3O3S2/c1-18-6-8-19(9-7-18)17-31-24-25-22-15-21(32(28,29)26-12-2-3-13-26)10-11-23(22)27(24)16-20-5-4-14-30-20/h6-11,15,20H,2-5,12-14,16-17H2,1H3
InChIKeyIXZBHFGGJFIDKZ-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.60
Rot. Bonds7

About 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole

2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole (PubChem CID 46096131) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
PubChem CID46096131
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESCc1ccc(CSc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2CC2CCCO2)cc1
InChIInChI=1S/C24H29N3O3S2/c1-18-6-8-19(9-7-18)17-31-24-25-22-15-21(32(28,29)26-12-2-3-13-26)10-11-23(22)27(24)16-20-5-4-14-30-20/h6-11,15,20H,2-5,12-14,16-17H2,1H3
InChIKeyIXZBHFGGJFIDKZ-UHFFFAOYSA-N
XLogP4.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(oxolan-2-ylmethyl)-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096059
1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 98394369
2-[(4-fluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424245
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096240
2-[(4-bromophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424295
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92773514
1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonyl-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096137
1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 98394189
2-[(3,5-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424450
5-(3-methylpiperidin-1-yl)sulfonyl-2-(naphthalen-2-ylmethylsulfanyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096024
4-[1-(oxolan-2-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46097827
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98170114

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole (CID 46096131) is 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole is Cc1ccc(CSc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2CC2CCCO2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The InChIKey is IXZBHFGGJFIDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-18-6-8-19(9-7-18)17-31-24-25-22-15-21(32(28,29)26-12-2-3-13-26)10-11-23(22)27(24)16-20-5-4-14-30-20/h6-11,15,20H,2-5,12-14,16-17H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole?
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole has a molecular weight of 471.65 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 46096131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).