N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide

C18H17ClN2O5S — CID 3238771

IUPACN-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17ClN2O5S/c1-26-15-7-6-12(19)10-13(15)20-17(22)11-21-14-4-2-3-5-16(14)27(24,25)9-8-18(21)23/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyBBMQYIHORWVDLI-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.50
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide

N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide (PubChem CID 3238771) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
PubChem CID3238771
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17ClN2O5S/c1-26-15-7-6-12(19)10-13(15)20-17(22)11-21-14-4-2-3-5-16(14)27(24,25)9-8-18(21)23/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyBBMQYIHORWVDLI-UHFFFAOYSA-N
XLogP2.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2947640
N-(5-chloro-2-methoxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965785
3-[(2-Aminophenyl)thio]-1-(5-chloro-2-methoxyphenyl)pyrrolidine-2,5-dione
CID 2732654
N-(5-chloro-2-methoxyphenyl)-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 1021981
N-(sec-butyl)-2-[5-chloro-2-methoxy(methylsulfonyl)anilino]acetamide
CID 3139121
1-[4-(3-Chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112280
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4797029
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4850448
N-(5-chloro-2-methoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 4879349
N-(5-Chloro-2-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 16019939
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 16250928
N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-ethylsulfonylpropanamide
CID 9845906

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide (CID 3238771) is N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide is COc1ccc(Cl)cc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is BBMQYIHORWVDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-26-15-7-6-12(19)10-13(15)20-17(22)11-21-14-4-2-3-5-16(14)27(24,25)9-8-18(21)23/h2-7,10H,8-9,11H2,1H3,(H,20,22).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 408.86 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 3238771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).