methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate

C21H27NO5S — CID 93486713

IUPACmethyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-15(2)13-20(17-9-11-19(26-3)12-10-17)22-28(24,25)14-16-5-7-18(8-6-16)21(23)27-4/h5-12,15,20,22H,13-14H2,1-4H3/t20-/m1/s1
InChIKeyROGXBIULBJHDEO-HXUWFJFHSA-N
MW405.52 g/mol
LogP3.69
Rot. Bonds9

About methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate

methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate (PubChem CID 93486713) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate
PubChem CID93486713
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namemethyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-15(2)13-20(17-9-11-19(26-3)12-10-17)22-28(24,25)14-16-5-7-18(8-6-16)21(23)27-4/h5-12,15,20,22H,13-14H2,1-4H3/t20-/m1/s1
InChIKeyROGXBIULBJHDEO-HXUWFJFHSA-N
XLogP3.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(4-methoxyphenyl)-3-methylbutyl]-1-(4-methylphenyl)methanesulfonamide
CID 46778569
1-(3,4-dichlorophenyl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]methanesulfonamide
CID 43886465
methyl 4-[1-(4-methylphenyl)propylsulfamoylmethyl]benzoate
CID 46771538
methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate
CID 92646898
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
CID 115754806
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 4-[(2,5-dimethoxyphenyl)sulfamoylmethyl]benzoate
CID 28632724
1-(2-chloro-6-fluorophenyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]methanesulfonamide
CID 94027446
methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate
CID 133185100
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(morpholin-4-ylsulfonylmethyl)benzamide
CID 94019166

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate (CID 93486713) is methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate?
The InChIKey is ROGXBIULBJHDEO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-15(2)13-20(17-9-11-19(26-3)12-10-17)22-28(24,25)14-16-5-7-18(8-6-16)21(23)27-4/h5-12,15,20,22H,13-14H2,1-4H3/t20-/m1/s1.
What are the key properties of methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate?
methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate has a molecular weight of 405.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 93486713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).