4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate

C13H17Cl2NO4S — CID 65381474

IUPAC4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate
SMILESCC(C)CCCOC(=O)c1c(Cl)ccc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-8(2)4-3-7-20-13(17)11-9(14)5-6-10(12(11)15)21(16,18)19/h5-6,8H,3-4,7H2,1-2H3,(H2,16,18,19)
InChIKeyTZLRHVDIDZIVBX-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.23
Rot. Bonds6

About 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate

4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate (PubChem CID 65381474) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate
PubChem CID65381474
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate
SMILESCC(C)CCCOC(=O)c1c(Cl)ccc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C13H17Cl2NO4S/c1-8(2)4-3-7-20-13(17)11-9(14)5-6-10(12(11)15)21(16,18)19/h5-6,8H,3-4,7H2,1-2H3,(H2,16,18,19)
InChIKeyTZLRHVDIDZIVBX-UHFFFAOYSA-N
XLogP3.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate?
The IUPAC name of 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate (CID 65381474) is 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate.
What is the SMILES notation for 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate?
The canonical SMILES for 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate is CC(C)CCCOC(=O)c1c(Cl)ccc(S(N)(=O)=O)c1Cl.
What is the InChIKey of 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate?
The InChIKey is TZLRHVDIDZIVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c1-8(2)4-3-7-20-13(17)11-9(14)5-6-10(12(11)15)21(16,18)19/h5-6,8H,3-4,7H2,1-2H3,(H2,16,18,19).
What are the key properties of 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate?
4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate has a molecular weight of 354.26 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2,6-dichloro-3-sulfamoylbenzoate is sourced from PubChem (CID 65381474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).