[2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate

C24H21F2N3O7S2 — CID 25040685

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1)NC1CC1
InChIInChI=1S/C24H21F2N3O7S2/c25-16-1-7-21(8-2-16)37(32,33)28-19-11-15(24(31)36-14-23(30)27-18-5-6-18)12-20(13-19)29-38(34,35)22-9-3-17(26)4-10-22/h1-4,7-13,18,28-29H,5-6,14H2,(H,27,30)
InChIKeyUDCRKUFVXHSCGB-UHFFFAOYSA-N
MW565.58 g/mol
LogP3.00
Rot. Bonds10

About [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate

[2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 25040685) has the molecular formula C24H21F2N3O7S2 and a molecular weight of 565.58 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID25040685
Molecular FormulaC24H21F2N3O7S2
Molecular Weight565.58 g/mol
Exact Mass565.08
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1)NC1CC1
InChIInChI=1S/C24H21F2N3O7S2/c25-16-1-7-21(8-2-16)37(32,33)28-19-11-15(24(31)36-14-23(30)27-18-5-6-18)12-20(13-19)29-38(34,35)22-9-3-17(26)4-10-22/h1-4,7-13,18,28-29H,5-6,14H2,(H,27,30)
InChIKeyUDCRKUFVXHSCGB-UHFFFAOYSA-N
XLogP3.00
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 7880470
[2-(cyclopropylamino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571054
[2-(cyclopentylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate
CID 7883785
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
[2-oxo-2-(propylamino)ethyl] 4-[(4-fluorophenyl)sulfamoyl]benzoate
CID 9329423
[2-(cyclopentylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706798
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 2366758
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584101
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872
N-cyclopentyl-2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 4574357
[2-(cyclohexylamino)-2-oxoethyl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 7828322

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate (CID 25040685) is [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate is O=C(COC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is UDCRKUFVXHSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O7S2/c25-16-1-7-21(8-2-16)37(32,33)28-19-11-15(24(31)36-14-23(30)27-18-5-6-18)12-20(13-19)29-38(34,35)22-9-3-17(26)4-10-22/h1-4,7-13,18,28-29H,5-6,14H2,(H,27,30).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate?
[2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 565.58 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25040685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).