methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate

C14H21NO5S — CID 65011800

IUPACmethyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(CS(N)(=O)=O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)11(9-21(15,17)18)8-20-13-7-5-4-6-12(13)14(16)19-3/h4-7,10-11H,8-9H2,1-3H3,(H2,15,17,18)
InChIKeySWOIIVBPWSCLEZ-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.41
Rot. Bonds7

About methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate

methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate (PubChem CID 65011800) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate
PubChem CID65011800
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(CS(N)(=O)=O)C(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)11(9-21(15,17)18)8-20-13-7-5-4-6-12(13)14(16)19-3/h4-7,10-11H,8-9H2,1-3H3,(H2,15,17,18)
InChIKeySWOIIVBPWSCLEZ-UHFFFAOYSA-N
XLogP1.41
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012785
2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012531
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
CID 15572779
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65011633
2-(2-methoxycarbonylphenoxy)propanoic acid
CID 117053908
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
methyl 2-(2-chloropropanoyloxy)benzoate
CID 151617516

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate?
The IUPAC name of methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate (CID 65011800) is methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate.
What is the SMILES notation for methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate?
The canonical SMILES for methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate is COC(=O)c1ccccc1OCC(CS(N)(=O)=O)C(C)C.
What is the InChIKey of methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate?
The InChIKey is SWOIIVBPWSCLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)11(9-21(15,17)18)8-20-13-7-5-4-6-12(13)14(16)19-3/h4-7,10-11H,8-9H2,1-3H3,(H2,15,17,18).
What are the key properties of methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate?
methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate has a molecular weight of 315.39 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate is sourced from PubChem (CID 65011800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).