3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate

C14H21NO5S — CID 65380854

IUPAC3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
SMILESCOCc1cc(C(=O)OCCC(C)C)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H21NO5S/c1-10(2)4-5-20-14(16)12-6-11(9-19-3)7-13(8-12)21(15,17)18/h6-8,10H,4-5,9H2,1-3H3,(H2,15,17,18)
InChIKeyJUNVPIVURIQSKV-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.68
Rot. Bonds7

About 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate

3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate (PubChem CID 65380854) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
PubChem CID65380854
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
SMILESCOCc1cc(C(=O)OCCC(C)C)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H21NO5S/c1-10(2)4-5-20-14(16)12-6-11(9-19-3)7-13(8-12)21(15,17)18/h6-8,10H,4-5,9H2,1-3H3,(H2,15,17,18)
InChIKeyJUNVPIVURIQSKV-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylpentyl 3-methyl-5-sulfamoylbenzoate
CID 65380672
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
CID 65380855
3-(methoxymethyl)-N-methyl-N-propyl-5-sulfamoylbenzamide
CID 65387565
3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate
CID 114612712
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235
3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65380255
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103700
4-methylpentyl 3-chloro-5-chlorosulfonylbenzoate
CID 65373927
(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate
CID 102979048

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate?
The IUPAC name of 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate (CID 65380854) is 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate.
What is the SMILES notation for 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate?
The canonical SMILES for 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate is COCc1cc(C(=O)OCCC(C)C)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate?
The InChIKey is JUNVPIVURIQSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)4-5-20-14(16)12-6-11(9-19-3)7-13(8-12)21(15,17)18/h6-8,10H,4-5,9H2,1-3H3,(H2,15,17,18).
What are the key properties of 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate?
3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate has a molecular weight of 315.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate is sourced from PubChem (CID 65380854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).