methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate

C21H27NO4S — CID 133265218

IUPACmethyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)c2ccc(C(C)(C)C)cc2)ccc1C
InChIInChI=1S/C21H27NO4S/c1-14-7-12-18(13-19(14)20(23)26-6)27(24,25)22-15(2)16-8-10-17(11-9-16)21(3,4)5/h7-13,15,22H,1-6H3
InChIKeyVJMAMOCZDMDPER-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.12
Rot. Bonds5

About methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate

methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate (PubChem CID 133265218) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate
PubChem CID133265218
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Namemethyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)c2ccc(C(C)(C)C)cc2)ccc1C
InChIInChI=1S/C21H27NO4S/c1-14-7-12-18(13-19(14)20(23)26-6)27(24,25)22-15(2)16-8-10-17(11-9-16)21(3,4)5/h7-13,15,22H,1-6H3
InChIKeyVJMAMOCZDMDPER-UHFFFAOYSA-N
XLogP4.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[(1S)-1-(4-ethylphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100500705
methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate
CID 100606052
methyl 5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100763986
methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
CID 100570774
methyl 5-[1-(4-methoxyphenyl)propylsulfamoyl]-2-methylbenzoate
CID 133161339
N-[1-(4-tert-butylphenyl)ethyl]-4-ethylbenzenesulfonamide
CID 22772310
5-[1-(3,4-difluorophenyl)ethylsulfamoyl]-2-methylbenzamide
CID 46406560
4-tert-butyl-N-[(1S)-1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 40744824
N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 133184392
N-[1-(4-tert-butylphenyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 22772320
methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate
CID 100544706
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate (CID 133265218) is methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate is COC(=O)c1cc(S(=O)(=O)NC(C)c2ccc(C(C)(C)C)cc2)ccc1C.
What is the InChIKey of methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate?
The InChIKey is VJMAMOCZDMDPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-14-7-12-18(13-19(14)20(23)26-6)27(24,25)22-15(2)16-8-10-17(11-9-16)21(3,4)5/h7-13,15,22H,1-6H3.
What are the key properties of methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate?
methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate has a molecular weight of 389.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 133265218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).