[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate

C22H18FNO5S — CID 19132510

IUPAC[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)COC(=O)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C22H18FNO5S/c1-15-5-11-20(12-6-15)30(27,28)24-19-9-7-16(8-10-19)21(25)14-29-22(26)17-3-2-4-18(23)13-17/h2-13,24H,14H2,1H3
InChIKeyIVCKWQKYZSQBSD-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.97
Rot. Bonds7

About [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate

[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 19132510) has the molecular formula C22H18FNO5S and a molecular weight of 427.45 g/mol. Its IUPAC name is [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate
PubChem CID19132510
Molecular FormulaC22H18FNO5S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Name[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)COC(=O)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C22H18FNO5S/c1-15-5-11-20(12-6-15)30(27,28)24-19-9-7-16(8-10-19)21(25)14-29-22(26)17-3-2-4-18(23)13-17/h2-13,24H,14H2,1H3
InChIKeyIVCKWQKYZSQBSD-UHFFFAOYSA-N
XLogP3.97
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42967803
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511770
N-[4-(3-fluoroanilino)phenyl]-4-methylbenzenesulfonamide
CID 112988985
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 2401848

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate (CID 19132510) is [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)COC(=O)c3cccc(F)c3)cc2)cc1.
What is the InChIKey of [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is IVCKWQKYZSQBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO5S/c1-15-5-11-20(12-6-15)30(27,28)24-19-9-7-16(8-10-19)21(25)14-29-22(26)17-3-2-4-18(23)13-17/h2-13,24H,14H2,1H3.
What are the key properties of [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate?
[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 427.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 19132510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).