[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate

C19H24FNO5S2 — CID 4294989

IUPAC[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate
SMILESCCC(C)N(Cc1cccc(OS(=O)(=O)CC)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24FNO5S2/c1-4-15(3)21(28(24,25)19-11-9-17(20)10-12-19)14-16-7-6-8-18(13-16)26-27(22,23)5-2/h6-13,15H,4-5,14H2,1-3H3
InChIKeyDFSVFEPNRKHILB-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.54
Rot. Bonds9

About [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate

[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate (PubChem CID 4294989) has the molecular formula C19H24FNO5S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate
PubChem CID4294989
Molecular FormulaC19H24FNO5S2
Molecular Weight429.54 g/mol
Exact Mass429.11
IUPAC Name[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate
SMILESCCC(C)N(Cc1cccc(OS(=O)(=O)CC)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24FNO5S2/c1-4-15(3)21(28(24,25)19-11-9-17(20)10-12-19)14-16-7-6-8-18(13-16)26-27(22,23)5-2/h6-13,15H,4-5,14H2,1-3H3
InChIKeyDFSVFEPNRKHILB-UHFFFAOYSA-N
XLogP3.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603

Frequently Asked Questions

What is the IUPAC name of [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate (CID 4294989) is [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate is CCC(C)N(Cc1cccc(OS(=O)(=O)CC)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate?
The InChIKey is DFSVFEPNRKHILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO5S2/c1-4-15(3)21(28(24,25)19-11-9-17(20)10-12-19)14-16-7-6-8-18(13-16)26-27(22,23)5-2/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate?
[3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate has a molecular weight of 429.54 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[butan-2-yl-(4-fluorophenyl)sulfonylamino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4294989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).