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

C23H19FN2O4S — CID 41061374

IUPACN-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
SMILESO=C(CN1C(=O)C[C@H](c2ccccc2)S(=O)(=O)c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C23H19FN2O4S/c24-17-10-12-18(13-11-17)25-22(27)15-26-19-8-4-5-9-20(19)31(29,30)21(14-23(26)28)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,25,27)/t21-/m1/s1
InChIKeyQVVGNMQNCAKMPK-OAQYLSRUSA-N
MW438.48 g/mol
LogP3.72
Rot. Bonds4

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

N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide (PubChem CID 41061374) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
PubChem CID41061374
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC NameN-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
SMILESO=C(CN1C(=O)C[C@H](c2ccccc2)S(=O)(=O)c2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C23H19FN2O4S/c24-17-10-12-18(13-11-17)25-22(27)15-26-19-8-4-5-9-20(19)31(29,30)21(14-23(26)28)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,25,27)/t21-/m1/s1
InChIKeyQVVGNMQNCAKMPK-OAQYLSRUSA-N
XLogP3.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389
methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890401
ethyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890400
N-(1,3-benzodioxol-5-yl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890398
N-(3,4-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 16833370
N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890391
N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833364
N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833398
N-(2,5-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954912
2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27601787
5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 20890408
N-(1,3-benzodioxol-5-yl)-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 43955001

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide (CID 41061374) is N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide is O=C(CN1C(=O)C[C@H](c2ccccc2)S(=O)(=O)c2ccccc21)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
The InChIKey is QVVGNMQNCAKMPK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c24-17-10-12-18(13-11-17)25-22(27)15-26-19-8-4-5-9-20(19)31(29,30)21(14-23(26)28)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,25,27)/t21-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide has a molecular weight of 438.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 41061374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).