propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate

C20H23FN2O5S — CID 110499299

IUPACpropan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C20H23FN2O5S/c1-4-18(23-29(26,27)17-10-8-15(21)9-11-17)19(24)22-16-7-5-6-14(12-16)20(25)28-13(2)3/h5-13,18,23H,4H2,1-3H3,(H,22,24)
InChIKeyGKKQPUDIVOKTRM-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.09
Rot. Bonds8

About propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate

propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate (PubChem CID 110499299) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
PubChem CID110499299
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Namepropan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C(=O)OC(C)C)c1
InChIInChI=1S/C20H23FN2O5S/c1-4-18(23-29(26,27)17-10-8-15(21)9-11-17)19(24)22-16-7-5-6-14(12-16)20(25)28-13(2)3/h5-13,18,23H,4H2,1-3H3,(H,22,24)
InChIKeyGKKQPUDIVOKTRM-UHFFFAOYSA-N
XLogP3.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
CID 110499298
N-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499244
(2S)-N-(3-acetylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541081
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954860
2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-4-pyridinyl)butanamide
CID 110499336
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900320
4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 110502584
N-(2-ethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499158
2-[(4-bromophenyl)sulfonylamino]-N-(3-methylphenyl)butanamide
CID 50740483
N-(8-ethyl-9H-carbazol-2-yl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499212
(2S)-N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide
CID 8572325
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate?
The IUPAC name of propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate (CID 110499299) is propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate.
What is the SMILES notation for propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate?
The canonical SMILES for propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate is CCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate?
The InChIKey is GKKQPUDIVOKTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-4-18(23-29(26,27)17-10-8-15(21)9-11-17)19(24)22-16-7-5-6-14(12-16)20(25)28-13(2)3/h5-13,18,23H,4H2,1-3H3,(H,22,24).
What are the key properties of propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate?
propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate is sourced from PubChem (CID 110499299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).