[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate

C27H29N3O5S — CID 67756298

IUPAC[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate
SMILESCCCCc1nc2cccc(OC)c2n1Cc1ccc(-c2ccccc2OC(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C27H29N3O5S/c1-4-5-13-25-28-22-10-8-12-24(34-2)26(22)30(25)18-19-14-16-20(17-15-19)21-9-6-7-11-23(21)35-27(31)29-36(3,32)33/h6-12,14-17H,4-5,13,18H2,1-3H3,(H,29,31)
InChIKeyVRVVMLCJYXFBCY-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.15
Rot. Bonds9

About [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate

[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate (PubChem CID 67756298) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate.

Molecular Properties

Compound Name[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate
PubChem CID67756298
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate
SMILESCCCCc1nc2cccc(OC)c2n1Cc1ccc(-c2ccccc2OC(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C27H29N3O5S/c1-4-5-13-25-28-22-10-8-12-24(34-2)26(22)30(25)18-19-14-16-20(17-15-19)21-9-6-7-11-23(21)35-27(31)29-36(3,32)33/h6-12,14-17H,4-5,13,18H2,1-3H3,(H,29,31)
InChIKeyVRVVMLCJYXFBCY-UHFFFAOYSA-N
XLogP5.15
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate with MolForge

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Related Compounds

[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757271
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756161
[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757831
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
[2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate
CID 67756950
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67755778

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate?
The IUPAC name of [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate (CID 67756298) is [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate.
What is the SMILES notation for [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate?
The canonical SMILES for [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate is CCCCc1nc2cccc(OC)c2n1Cc1ccc(-c2ccccc2OC(=O)NS(C)(=O)=O)cc1.
What is the InChIKey of [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate?
The InChIKey is VRVVMLCJYXFBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-4-5-13-25-28-22-10-8-12-24(34-2)26(22)30(25)18-19-14-16-20(17-15-19)21-9-6-7-11-23(21)35-27(31)29-36(3,32)33/h6-12,14-17H,4-5,13,18H2,1-3H3,(H,29,31).
What are the key properties of [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate?
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate has a molecular weight of 507.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate is sourced from PubChem (CID 67756298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).