[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate

C23H26ClFN2O5S — CID 4237772

IUPAC[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H26ClFN2O5S/c1-2-11-27(14-17-3-4-17)22(28)15-32-23(29)18-7-5-16(6-8-18)13-26-33(30,31)19-9-10-21(25)20(24)12-19/h5-10,12,17,26H,2-4,11,13-15H2,1H3
InChIKeyDWEUHOUVTKQDIQ-UHFFFAOYSA-N
MW496.99 g/mol
LogP3.76
Rot. Bonds11

About [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate

[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate (PubChem CID 4237772) has the molecular formula C23H26ClFN2O5S and a molecular weight of 496.99 g/mol. Its IUPAC name is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
PubChem CID4237772
Molecular FormulaC23H26ClFN2O5S
Molecular Weight496.99 g/mol
Exact Mass496.12
IUPAC Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H26ClFN2O5S/c1-2-11-27(14-17-3-4-17)22(28)15-32-23(29)18-7-5-16(6-8-18)13-26-33(30,31)19-9-10-21(25)20(24)12-19/h5-10,12,17,26H,2-4,11,13-15H2,1H3
InChIKeyDWEUHOUVTKQDIQ-UHFFFAOYSA-N
XLogP3.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate (CID 4237772) is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate is CCCN(CC1CC1)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is DWEUHOUVTKQDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O5S/c1-2-11-27(14-17-3-4-17)22(28)15-32-23(29)18-7-5-16(6-8-18)13-26-33(30,31)19-9-10-21(25)20(24)12-19/h5-10,12,17,26H,2-4,11,13-15H2,1H3.
What are the key properties of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate?
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 496.99 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 4237772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).