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

C23H19ClN2O4S — CID 20890391

IUPACN-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C23H19ClN2O4S/c24-17-9-6-10-18(13-17)25-22(27)15-26-19-11-4-5-12-20(19)31(29,30)21(14-23(26)28)16-7-2-1-3-8-16/h1-13,21H,14-15H2,(H,25,27)
InChIKeyGNRQYOKRGNNMSK-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.23
Rot. Bonds4

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

N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890391) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID20890391
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC NameN-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C23H19ClN2O4S/c24-17-9-6-10-18(13-17)25-22(27)15-26-19-11-4-5-12-20(19)31(29,30)21(14-23(26)28)16-7-2-1-3-8-16/h1-13,21H,14-15H2,(H,25,27)
InChIKeyGNRQYOKRGNNMSK-UHFFFAOYSA-N
XLogP4.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 41061374
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-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833364
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-(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
N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504664
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
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890391) is N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is GNRQYOKRGNNMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c24-17-9-6-10-18(13-17)25-22(27)15-26-19-11-4-5-12-20(19)31(29,30)21(14-23(26)28)16-7-2-1-3-8-16/h1-13,21H,14-15H2,(H,25,27).
What are the key properties of N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 454.94 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).