2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide

C19H27N3O5S2 — CID 3553889

IUPAC2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C19H27N3O5S2/c1-27-11-8-20-18(23)13-22-16-7-6-15(12-17(16)28-14-19(22)24)29(25,26)21-9-4-2-3-5-10-21/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,20,23)
InChIKeyCOTGXKJNMROLIG-UHFFFAOYSA-N
MW441.58 g/mol
LogP1.45
Rot. Bonds7

About 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide

2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 3553889) has the molecular formula C19H27N3O5S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide
PubChem CID3553889
Molecular FormulaC19H27N3O5S2
Molecular Weight441.58 g/mol
Exact Mass441.14
IUPAC Name2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C19H27N3O5S2/c1-27-11-8-20-18(23)13-22-16-7-6-15(12-17(16)28-14-19(22)24)29(25,26)21-9-4-2-3-5-10-21/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,20,23)
InChIKeyCOTGXKJNMROLIG-UHFFFAOYSA-N
XLogP1.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-7-yl)sulfonyl]piperazine-1-carboxylate
CID 3237519
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 3647806
N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 5052954
2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 5308982
N-[3-(diethylamino)-2-methylpropyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 12004468
N-[3-(diethylamino)propyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 12004573
N-{3-[butyl(methyl)amino]propyl}-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 12005638
N-(3-morpholin-4-ylpropyl)-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 15995006
N-[3-(diisobutylamino)propyl]-2-[6-(morpholin-4-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 16034237
N-{2-[Butyl(methyl)amino]ethyl}-2-[6-(morpholine-4-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 16034815
N-[3-[butyl(ethyl)amino]propyl]-2-[6-(4-morpholinylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 16034238
N-(2-methoxyethyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3606735

Frequently Asked Questions

What is the IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide (CID 3553889) is 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is COTGXKJNMROLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S2/c1-27-11-8-20-18(23)13-22-16-7-6-15(12-17(16)28-14-19(22)24)29(25,26)21-9-4-2-3-5-10-21/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,20,23).
What are the key properties of 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide?
2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 441.58 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3553889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).