[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H34FNO4S — CID 5169794

IUPAC[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(C)C
InChIInChI=1S/C25H34FNO4S/c1-4-5-6-7-8-9-13-25(28)27(20(2)3)19-21-11-10-12-23(18-21)31-32(29,30)24-16-14-22(26)15-17-24/h10-12,14-18,20H,4-9,13,19H2,1-3H3
InChIKeyNUSQUGGNFXQSHJ-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.08
Rot. Bonds13

About [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5169794) has the molecular formula C25H34FNO4S and a molecular weight of 463.62 g/mol. Its IUPAC name is [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5169794
Molecular FormulaC25H34FNO4S
Molecular Weight463.62 g/mol
Exact Mass463.22
IUPAC Name[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(C)C
InChIInChI=1S/C25H34FNO4S/c1-4-5-6-7-8-9-13-25(28)27(20(2)3)19-21-11-10-12-23(18-21)31-32(29,30)24-16-14-22(26)15-17-24/h10-12,14-18,20H,4-9,13,19H2,1-3H3
InChIKeyNUSQUGGNFXQSHJ-UHFFFAOYSA-N
XLogP6.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3692996
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[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-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[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

Frequently Asked Questions

What is the IUPAC name of [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5169794) is [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(C)C.
What is the InChIKey of [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is NUSQUGGNFXQSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO4S/c1-4-5-6-7-8-9-13-25(28)27(20(2)3)19-21-11-10-12-23(18-21)31-32(29,30)24-16-14-22(26)15-17-24/h10-12,14-18,20H,4-9,13,19H2,1-3H3.
What are the key properties of [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 463.62 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5169794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).