methyl 4-(butylsulfamoyl)-2-methoxybenzoate

C13H19NO5S — CID 167914017

IUPACmethyl 4-(butylsulfamoyl)-2-methoxybenzoate
SMILESCCCCNS(=O)(=O)c1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C13H19NO5S/c1-4-5-8-14-20(16,17)10-6-7-11(13(15)19-3)12(9-10)18-2/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyMYQUYVKIRCEFEK-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.56
Rot. Bonds7

About methyl 4-(butylsulfamoyl)-2-methoxybenzoate

methyl 4-(butylsulfamoyl)-2-methoxybenzoate (PubChem CID 167914017) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 4-(butylsulfamoyl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(butylsulfamoyl)-2-methoxybenzoate
PubChem CID167914017
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 4-(butylsulfamoyl)-2-methoxybenzoate
SMILESCCCCNS(=O)(=O)c1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C13H19NO5S/c1-4-5-8-14-20(16,17)10-6-7-11(13(15)19-3)12(9-10)18-2/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyMYQUYVKIRCEFEK-UHFFFAOYSA-N
XLogP1.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride
CID 120706751
methyl 2-methoxy-4-[2-(propylamino)ethylsulfamoyl]benzoate
CID 120716202
methyl 2-methoxy-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716201
methyl 4-(benzylsulfamoyl)-2-methoxybenzoate
CID 66601229
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
N-[2-methoxy-5-(pentylsulfamoyl)phenyl]acetamide
CID 8777676
N-butyl-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280836
N-butyl-3,4-diethoxybenzenesulfonamide
CID 40747179
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
methyl 2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721499
methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate
CID 61061961
methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119043378

Frequently Asked Questions

What is the IUPAC name of methyl 4-(butylsulfamoyl)-2-methoxybenzoate?
The IUPAC name of methyl 4-(butylsulfamoyl)-2-methoxybenzoate (CID 167914017) is methyl 4-(butylsulfamoyl)-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(butylsulfamoyl)-2-methoxybenzoate?
The canonical SMILES for methyl 4-(butylsulfamoyl)-2-methoxybenzoate is CCCCNS(=O)(=O)c1ccc(C(=O)OC)c(OC)c1.
What is the InChIKey of methyl 4-(butylsulfamoyl)-2-methoxybenzoate?
The InChIKey is MYQUYVKIRCEFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-4-5-8-14-20(16,17)10-6-7-11(13(15)19-3)12(9-10)18-2/h6-7,9,14H,4-5,8H2,1-3H3.
What are the key properties of methyl 4-(butylsulfamoyl)-2-methoxybenzoate?
methyl 4-(butylsulfamoyl)-2-methoxybenzoate has a molecular weight of 301.36 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butylsulfamoyl)-2-methoxybenzoate is sourced from PubChem (CID 167914017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).