[4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate

C18H19ClFNO4S — CID 46110965

IUPAC[4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCl)cc1
InChIInChI=1S/C18H19ClFNO4S/c1-2-26(23,24)25-17-9-5-15(6-10-17)13-21(18(22)11-19)12-14-3-7-16(20)8-4-14/h3-10H,2,11-13H2,1H3
InChIKeyKBRXYMSMHKLIGI-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.32
Rot. Bonds8

About [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate

[4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 46110965) has the molecular formula C18H19ClFNO4S and a molecular weight of 399.87 g/mol. Its IUPAC name is [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID46110965
Molecular FormulaC18H19ClFNO4S
Molecular Weight399.87 g/mol
Exact Mass399.07
IUPAC Name[4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCl)cc1
InChIInChI=1S/C18H19ClFNO4S/c1-2-26(23,24)25-17-9-5-15(6-10-17)13-21(18(22)11-19)12-14-3-7-16(20)8-4-14/h3-10H,2,11-13H2,1H3
InChIKeyKBRXYMSMHKLIGI-UHFFFAOYSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate (CID 46110965) is [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCl)cc1.
What is the InChIKey of [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is KBRXYMSMHKLIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO4S/c1-2-26(23,24)25-17-9-5-15(6-10-17)13-21(18(22)11-19)12-14-3-7-16(20)8-4-14/h3-10H,2,11-13H2,1H3.
What are the key properties of [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate?
[4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 399.87 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 46110965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).