[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H30FNO4S — CID 46110892

IUPAC[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(CC)C(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C24H30FNO4S/c1-3-5-8-19(4-2)24(27)26(21-12-13-21)17-18-7-6-9-22(16-18)30-31(28,29)23-14-10-20(25)11-15-23/h6-7,9-11,14-16,19,21H,3-5,8,12-13,17H2,1-2H3
InChIKeyLRQUPKKEXRGYQT-UHFFFAOYSA-N
MW447.57 g/mol
LogP5.30
Rot. Bonds11

About [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46110892) has the molecular formula C24H30FNO4S and a molecular weight of 447.57 g/mol. Its IUPAC name is [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46110892
Molecular FormulaC24H30FNO4S
Molecular Weight447.57 g/mol
Exact Mass447.19
IUPAC Name[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(CC)C(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C24H30FNO4S/c1-3-5-8-19(4-2)24(27)26(21-12-13-21)17-18-7-6-9-22(16-18)30-31(28,29)23-14-10-20(25)11-15-23/h6-7,9-11,14-16,19,21H,3-5,8,12-13,17H2,1-2H3
InChIKeyLRQUPKKEXRGYQT-UHFFFAOYSA-N
XLogP5.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110922
[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601772
[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110901
[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42882349
[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110880
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[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
[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019397
[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

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46110892) is [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCCC(CC)C(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C1CC1.
What is the InChIKey of [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is LRQUPKKEXRGYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO4S/c1-3-5-8-19(4-2)24(27)26(21-12-13-21)17-18-7-6-9-22(16-18)30-31(28,29)23-14-10-20(25)11-15-23/h6-7,9-11,14-16,19,21H,3-5,8,12-13,17H2,1-2H3.
What are the key properties of [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 447.57 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46110892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).