[4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate

C17H21NO5S2 — CID 59375206

IUPAC[4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCCCCS(=O)(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO5S2/c1-3-4-13-24(19,20)18-15-7-9-16(10-8-15)23-25(21,22)17-11-5-14(2)6-12-17/h5-12,18H,3-4,13H2,1-2H3
InChIKeyXBKRYQXOBJEAGH-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.30
Rot. Bonds8

About [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate

[4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate (PubChem CID 59375206) has the molecular formula C17H21NO5S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate
PubChem CID59375206
Molecular FormulaC17H21NO5S2
Molecular Weight383.49 g/mol
Exact Mass383.09
IUPAC Name[4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate
SMILESCCCCS(=O)(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO5S2/c1-3-4-13-24(19,20)18-15-7-9-16(10-8-15)23-25(21,22)17-11-5-14(2)6-12-17/h5-12,18H,3-4,13H2,1-2H3
InChIKeyXBKRYQXOBJEAGH-UHFFFAOYSA-N
XLogP3.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide
CID 22889852
4-(butylsulfonylamino)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 22202772
N-[4-(4-methylanilino)phenyl]propane-1-sulfonamide
CID 112986049
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
3-hydroxy-N-(4-methylphenyl)propane-1-sulfonamide
CID 94685063
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
4-(butylsulfonylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 19683751
N-[4-[(2-methylphenyl)methylamino]phenyl]butane-1-sulfonamide
CID 112982043
[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
CID 20705329
(4-methylphenyl) decane-1-sulfonate
CID 87380183

Frequently Asked Questions

What is the IUPAC name of [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate (CID 59375206) is [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate is CCCCS(=O)(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate?
The InChIKey is XBKRYQXOBJEAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S2/c1-3-4-13-24(19,20)18-15-7-9-16(10-8-15)23-25(21,22)17-11-5-14(2)6-12-17/h5-12,18H,3-4,13H2,1-2H3.
What are the key properties of [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate?
[4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate has a molecular weight of 383.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59375206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).