methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate

C14H19N5O4S — CID 15007299

IUPACmethyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate
SMILESCCCCNS(=O)(=O)c1ccc(-c2nnnn2CC(=O)OC)cc1
InChIInChI=1S/C14H19N5O4S/c1-3-4-9-15-24(21,22)12-7-5-11(6-8-12)14-16-17-18-19(14)10-13(20)23-2/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyPJPHMWBRBRPRKW-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.59
Rot. Bonds8

About methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate

methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate (PubChem CID 15007299) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate
PubChem CID15007299
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Namemethyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate
SMILESCCCCNS(=O)(=O)c1ccc(-c2nnnn2CC(=O)OC)cc1
InChIInChI=1S/C14H19N5O4S/c1-3-4-9-15-24(21,22)12-7-5-11(6-8-12)14-16-17-18-19(14)10-13(20)23-2/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyPJPHMWBRBRPRKW-UHFFFAOYSA-N
XLogP0.59
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate (CID 15007299) is methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate is CCCCNS(=O)(=O)c1ccc(-c2nnnn2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate?
The InChIKey is PJPHMWBRBRPRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-3-4-9-15-24(21,22)12-7-5-11(6-8-12)14-16-17-18-19(14)10-13(20)23-2/h5-8,15H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate?
methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate has a molecular weight of 353.40 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 15007299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).