tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate

C25H22ClFN2O4S — CID 68620097

IUPACtert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccc(C#N)c2)ccc1F
InChIInChI=1S/C25H22ClFN2O4S/c1-25(2,3)33-24(30)22-14-20(11-12-23(22)27)29(16-17-7-9-19(26)10-8-17)34(31,32)21-6-4-5-18(13-21)15-28/h4-14H,16H2,1-3H3
InChIKeyRQRXYGXACTYYEK-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate

tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate (PubChem CID 68620097) has the molecular formula C25H22ClFN2O4S and a molecular weight of 500.98 g/mol. Its IUPAC name is tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate
PubChem CID68620097
Molecular FormulaC25H22ClFN2O4S
Molecular Weight500.98 g/mol
Exact Mass500.10
IUPAC Nametert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccc(C#N)c2)ccc1F
InChIInChI=1S/C25H22ClFN2O4S/c1-25(2,3)33-24(30)22-14-20(11-12-23(22)27)29(16-17-7-9-19(26)10-8-17)34(31,32)21-6-4-5-18(13-21)15-28/h4-14H,16H2,1-3H3
InChIKeyRQRXYGXACTYYEK-UHFFFAOYSA-N
XLogP5.70
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[benzyl-(4-cyanophenyl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 46182359
N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide
CID 67224684
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
CID 68577697
N-[(4-chlorophenyl)methyl]-3-fluoro-N-phenylbenzenesulfonamide
CID 42841931
N-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)benzenesulfonamide
CID 46152488
tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate
CID 68618788
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
CID 25032433
3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 24780296
N-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021895
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380
cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976390
3-cyano-N-ethyl-N-(3-hydroxyphenyl)benzenesulfonamide
CID 103223799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate (CID 68620097) is tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccc(C#N)c2)ccc1F.
What is the InChIKey of tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate?
The InChIKey is RQRXYGXACTYYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4S/c1-25(2,3)33-24(30)22-14-20(11-12-23(22)27)29(16-17-7-9-19(26)10-8-17)34(31,32)21-6-4-5-18(13-21)15-28/h4-14H,16H2,1-3H3.
What are the key properties of tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate?
tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate has a molecular weight of 500.98 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate is sourced from PubChem (CID 68620097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).