methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate

C28H42N2O4S — CID 70913718

IUPACmethyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate
SMILESCOC(=O)c1c(C(C)(C)C)cc(-c2cc(S(N)(=O)=O)c(C)n2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C28H42N2O4S/c1-18-24(35(29,32)33)16-23(30(18)17-19-12-10-9-11-13-19)20-14-21(27(2,3)4)25(26(31)34-8)22(15-20)28(5,6)7/h14-16,19H,9-13,17H2,1-8H3,(H2,29,32,33)
InChIKeyNGHFFIXYLAZAAM-UHFFFAOYSA-N
MW502.72 g/mol
LogP6.07
Rot. Bonds5

About methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate

methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate (PubChem CID 70913718) has the molecular formula C28H42N2O4S and a molecular weight of 502.72 g/mol. Its IUPAC name is methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate
PubChem CID70913718
Molecular FormulaC28H42N2O4S
Molecular Weight502.72 g/mol
Exact Mass502.29
IUPAC Namemethyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate
SMILESCOC(=O)c1c(C(C)(C)C)cc(-c2cc(S(N)(=O)=O)c(C)n2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C28H42N2O4S/c1-18-24(35(29,32)33)16-23(30(18)17-19-12-10-9-11-13-19)20-14-21(27(2,3)4)25(26(31)34-8)22(15-20)28(5,6)7/h14-16,19H,9-13,17H2,1-8H3,(H2,29,32,33)
InChIKeyNGHFFIXYLAZAAM-UHFFFAOYSA-N
XLogP6.07
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate?
The IUPAC name of methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate (CID 70913718) is methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate?
The canonical SMILES for methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate is COC(=O)c1c(C(C)(C)C)cc(-c2cc(S(N)(=O)=O)c(C)n2CC2CCCCC2)cc1C(C)(C)C.
What is the InChIKey of methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate?
The InChIKey is NGHFFIXYLAZAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4S/c1-18-24(35(29,32)33)16-23(30(18)17-19-12-10-9-11-13-19)20-14-21(27(2,3)4)25(26(31)34-8)22(15-20)28(5,6)7/h14-16,19H,9-13,17H2,1-8H3,(H2,29,32,33).
What are the key properties of methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate?
methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate has a molecular weight of 502.72 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate is sourced from PubChem (CID 70913718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).