N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

C17H15FN2O4S — CID 20890325

IUPACN-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4S/c18-12-5-7-13(8-6-12)19-16(21)11-20-14-3-1-2-4-15(14)25(23,24)10-9-17(20)22/h1-8H,9-11H2,(H,19,21)
InChIKeyUJMZSBBYCWULLR-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.97
Rot. Bonds3

About N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890325) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID20890325
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC NameN-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4S/c18-12-5-7-13(8-6-12)19-16(21)11-20-14-3-1-2-4-15(14)25(23,24)10-9-17(20)22/h1-8H,9-11H2,(H,19,21)
InChIKeyUJMZSBBYCWULLR-UHFFFAOYSA-N
XLogP1.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N~2~-cyclohexyl-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)phenyl]glycinamide
CID 2202359
N-(3-fluorophenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 9439216
(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
CID 11071067
N-(tert-Butylcarbamoyl-methyl)-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-N-phenyl-acetamide
CID 649456
N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-methyl-N-[2-(methylsulfanyl)phenyl]glycinamide
CID 2202516
N~2~-(4-fluorophenyl)-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)phenyl]glycinamide
CID 2205484
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 2280028
N~1~-[2-(tert-butylthio)ethyl]-N~2~-(4-fluorophenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2288502
N~1~-[2-(cyclohexylthio)ethyl]-N~2~-(4-fluorophenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2930393
N~1~-[2-(cyclohexylthio)ethyl]-N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-phenylglycinamide
CID 2969909
N-(3-fluorophenyl)-2-(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3236072
N-{3-[cyclohexyl(methyl)amino]propyl}-2-(2,2-dimethyl-1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239303

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890325) is N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is UJMZSBBYCWULLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c18-12-5-7-13(8-6-12)19-16(21)11-20-14-3-1-2-4-15(14)25(23,24)10-9-17(20)22/h1-8H,9-11H2,(H,19,21).
What are the key properties of N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 362.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).