butyl 4-[(4-methylphenyl)sulfonylamino]benzoate

C18H21NO4S — CID 2056259

IUPACbutyl 4-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-3-4-13-23-18(20)15-7-9-16(10-8-15)19-24(21,22)17-11-5-14(2)6-12-17/h5-12,19H,3-4,13H2,1-2H3
InChIKeyROCGPAVHAXEFPA-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.75
Rot. Bonds7

About butyl 4-[(4-methylphenyl)sulfonylamino]benzoate

butyl 4-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 2056259) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is butyl 4-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID2056259
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namebutyl 4-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-3-4-13-23-18(20)15-7-9-16(10-8-15)19-24(21,22)17-11-5-14(2)6-12-17/h5-12,19H,3-4,13H2,1-2H3
InChIKeyROCGPAVHAXEFPA-UHFFFAOYSA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.75
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 butyl 4-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of butyl 4-[(4-methylphenyl)sulfonylamino]benzoate (CID 2056259) is butyl 4-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for butyl 4-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for butyl 4-[(4-methylphenyl)sulfonylamino]benzoate is CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of butyl 4-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is ROCGPAVHAXEFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-4-13-23-18(20)15-7-9-16(10-8-15)19-24(21,22)17-11-5-14(2)6-12-17/h5-12,19H,3-4,13H2,1-2H3.
What are the key properties of butyl 4-[(4-methylphenyl)sulfonylamino]benzoate?
butyl 4-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2056259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).