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

C18H17ClN2O4S — CID 20890329

IUPACN-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-12-6-7-13(10-14(12)19)20-17(22)11-21-15-4-2-3-5-16(15)26(24,25)9-8-18(21)23/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyRIUAIZTXHAVLDD-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.80
Rot. Bonds3

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

N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890329) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID20890329
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-12-6-7-13(10-14(12)19)20-17(22)11-21-15-4-2-3-5-16(15)26(24,25)9-8-18(21)23/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyRIUAIZTXHAVLDD-UHFFFAOYSA-N
XLogP2.80
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[benzyl(propyl)amino]methyl]-3-chlorophenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 141738516
N-(3-Chloro-4-methyl-phenyl)-2-[(3-phenyl-propylcarbamoyl)-methanesulfinyl]-acetamide
CID 3226830
N-benzyl-2-(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239475
2-(3-chloro-4-methylanilino)-4H-1,4-benzothiazin-3-one
CID 4014926
N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5309871
N-(3-chlorophenyl)-2-(4-oxo-2-phenyl-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 16010397
2-(1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)-N-(4-ethylphenyl)acetamide
CID 20890322
N-(4-chlorophenyl)-2-(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 20890326
N-(4-ethylphenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890355
N-(3-chlorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890360
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
CID 24856279
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide
CID 24982956

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890329) is N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is RIUAIZTXHAVLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-12-6-7-13(10-14(12)19)20-17(22)11-21-15-4-2-3-5-16(15)26(24,25)9-8-18(21)23/h2-7,10H,8-9,11H2,1H3,(H,20,22).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 392.86 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).