[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate

C33H33N5O5S — CID 67756255

IUPAC[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
SMILESCCCCc1nc2ccc(NC(=O)Nc3ccccc3)cc2n1Cc1ccc(-c2ccccc2OC(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C33H33N5O5S/c1-3-4-14-31-36-28-20-19-26(35-32(39)34-25-10-6-5-7-11-25)21-29(28)38(31)22-23-15-17-24(18-16-23)27-12-8-9-13-30(27)43-33(40)37-44(2,41)42/h5-13,15-21H,3-4,14,22H2,1-2H3,(H,37,40)(H2,34,35,39)
InChIKeySGSWEIMRGFVKKW-UHFFFAOYSA-N
MW611.72 g/mol
LogP6.79
Rot. Bonds10

About [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate

[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate (PubChem CID 67756255) has the molecular formula C33H33N5O5S and a molecular weight of 611.72 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate.

Molecular Properties

Compound Name[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
PubChem CID67756255
Molecular FormulaC33H33N5O5S
Molecular Weight611.72 g/mol
Exact Mass611.22
IUPAC Name[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
SMILESCCCCc1nc2ccc(NC(=O)Nc3ccccc3)cc2n1Cc1ccc(-c2ccccc2OC(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C33H33N5O5S/c1-3-4-14-31-36-28-20-19-26(35-32(39)34-25-10-6-5-7-11-25)21-29(28)38(31)22-23-15-17-24(18-16-23)27-12-8-9-13-30(27)43-33(40)37-44(2,41)42/h5-13,15-21H,3-4,14,22H2,1-2H3,(H,37,40)(H2,34,35,39)
InChIKeySGSWEIMRGFVKKW-UHFFFAOYSA-N
XLogP6.79
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67755778
[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-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756298
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757831
[2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate
CID 67757750
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755933
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
[2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67692148
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate?
The IUPAC name of [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate (CID 67756255) is [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate.
What is the SMILES notation for [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate?
The canonical SMILES for [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate is CCCCc1nc2ccc(NC(=O)Nc3ccccc3)cc2n1Cc1ccc(-c2ccccc2OC(=O)NS(C)(=O)=O)cc1.
What is the InChIKey of [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate?
The InChIKey is SGSWEIMRGFVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5S/c1-3-4-14-31-36-28-20-19-26(35-32(39)34-25-10-6-5-7-11-25)21-29(28)38(31)22-23-15-17-24(18-16-23)27-12-8-9-13-30(27)43-33(40)37-44(2,41)42/h5-13,15-21H,3-4,14,22H2,1-2H3,(H,37,40)(H2,34,35,39).
What are the key properties of [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate?
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate has a molecular weight of 611.72 g/mol, XLogP of 6.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate is sourced from PubChem (CID 67756255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).