[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

C19H23FN2O4S — CID 4182567

IUPAC[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C19H23FN2O4S/c1-14(2)12-22(19(23)21-18-7-5-4-6-17(18)20)13-15-8-10-16(11-9-15)26-27(3,24)25/h4-11,14H,12-13H2,1-3H3,(H,21,23)
InChIKeyPEALPBXBTQNHID-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.85
Rot. Bonds7

About [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4182567) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4182567
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C19H23FN2O4S/c1-14(2)12-22(19(23)21-18-7-5-4-6-17(18)20)13-15-8-10-16(11-9-15)26-27(3,24)25/h4-11,14H,12-13H2,1-3H3,(H,21,23)
InChIKeyPEALPBXBTQNHID-UHFFFAOYSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3929738
[4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 46123286
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
CID 3554898
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
CID 11891391
[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4197444
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 46111211
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 4182567) is [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccccc1F.
What is the InChIKey of [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is PEALPBXBTQNHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-14(2)12-22(19(23)21-18-7-5-4-6-17(18)20)13-15-8-10-16(11-9-15)26-27(3,24)25/h4-11,14H,12-13H2,1-3H3,(H,21,23).
What are the key properties of [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 394.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4182567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).