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

C17H15ClN2O4S — CID 20890326

IUPACN-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O4S/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)
InChIKeyPZEXFFGRXOHNMT-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.49
Rot. Bonds3

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

N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890326) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID20890326
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC NameN-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O4S/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)
InChIKeyPZEXFFGRXOHNMT-UHFFFAOYSA-N
XLogP2.49
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[Benzenesulfonyl-(4-chloro-phenyl)-amino]-N-ethyl-acetamide
CID 2271056
N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2548632
N-(3-fluorophenyl)-2-(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3236072
N-benzyl-2-(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239475
2-(4-acetylpiperazin-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 4043438
N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 20890329
N-(3-chlorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890360
2-(1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)-N-phenethylacetamide
CID 20890340
N-(4-chlorophenyl)-2-(phenylsulfonyl)acetamide
CID 892271
2-(1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)-N-(4-fluorophenyl)acetamide
CID 20890325
N-(2-fluorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890357
N-(4-fluorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890359

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890326) is N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is PZEXFFGRXOHNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/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-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 378.84 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).