[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

C18H18F2N2O5S — CID 9068332

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H18F2N2O5S/c1-3-21-17(23)11(2)27-18(24)12-5-4-6-13(9-12)22-28(25,26)14-7-8-15(19)16(20)10-14/h4-11,22H,3H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyKFDCKHJLTOQPEG-NSHDSACASA-N
MW412.41 g/mol
LogP2.45
Rot. Bonds7

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 9068332) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID9068332
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H18F2N2O5S/c1-3-21-17(23)11(2)27-18(24)12-5-4-6-13(9-12)22-28(25,26)14-7-8-15(19)16(20)10-14/h4-11,22H,3H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyKFDCKHJLTOQPEG-NSHDSACASA-N
XLogP2.45
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 9068332) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is CCNC(=O)[C@H](C)OC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is KFDCKHJLTOQPEG-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c1-3-21-17(23)11(2)27-18(24)12-5-4-6-13(9-12)22-28(25,26)14-7-8-15(19)16(20)10-14/h4-11,22H,3H2,1-2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 412.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 9068332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).