(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate

C21H27NO5S — CID 7973287

IUPAC(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H27NO5S/c1-21(2,3)17-10-7-15(8-11-17)14-27-20(23)16-9-12-18(26-6)19(13-16)28(24,25)22(4)5/h7-13H,14H2,1-6H3
InChIKeyGIWYMTXSHGDMPS-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.60
Rot. Bonds6

About (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate

(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (PubChem CID 7973287) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
PubChem CID7973287
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H27NO5S/c1-21(2,3)17-10-7-15(8-11-17)14-27-20(23)16-9-12-18(26-6)19(13-16)28(24,25)22(4)5/h7-13H,14H2,1-6H3
InChIKeyGIWYMTXSHGDMPS-UHFFFAOYSA-N
XLogP3.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55331142
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 17027721
[(Z)-pent-2-enyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 94448571
(4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 26961474
N-(4-tert-butylphenyl)sulfonyl-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 129458061
(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973521
[2-(butylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973340
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973625
[2-oxo-2-(propylamino)ethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973353
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55312604

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (CID 7973287) is (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is GIWYMTXSHGDMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-21(2,3)17-10-7-15(8-11-17)14-27-20(23)16-9-12-18(26-6)19(13-16)28(24,25)22(4)5/h7-13H,14H2,1-6H3.
What are the key properties of (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 405.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 7973287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).