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

C19H23FN2O4S — CID 3297621

IUPAC[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N(C)C
InChIInChI=1S/C19H23FN2O4S/c1-14(2)22(19(23)21(3)4)13-15-5-9-17(10-6-15)26-27(24,25)18-11-7-16(20)8-12-18/h5-12,14H,13H2,1-4H3
InChIKeyLHFXFGIGVSUWBY-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.49
Rot. Bonds6

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

[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3297621) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3297621
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N(C)C
InChIInChI=1S/C19H23FN2O4S/c1-14(2)22(19(23)21(3)4)13-15-5-9-17(10-6-15)26-27(24,25)18-11-7-16(20)8-12-18/h5-12,14H,13H2,1-4H3
InChIKeyLHFXFGIGVSUWBY-UHFFFAOYSA-N
XLogP3.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.49
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-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[4-[[3-cyclopentylpropanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3455567
[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952767
[4-[[(2-phenylcyclopropanecarbonyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3981011
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[4-[[butan-2-yl-(3,4-dichlorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952770
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382

Frequently Asked Questions

What is the IUPAC name of [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3297621) is [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N(C)C.
What is the InChIKey of [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is LHFXFGIGVSUWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-14(2)22(19(23)21(3)4)13-15-5-9-17(10-6-15)26-27(24,25)18-11-7-16(20)8-12-18/h5-12,14H,13H2,1-4H3.
What are the key properties of [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 394.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3297621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).