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

C21H31N3O5S2 — CID 3245014

IUPAC2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C21H31N3O5S2/c1-2-29-13-7-10-22-20(25)15-24-18-9-8-17(14-19(18)30-16-21(24)26)31(27,28)23-11-5-3-4-6-12-23/h8-9,14H,2-7,10-13,15-16H2,1H3,(H,22,25)
InChIKeyKGGBOKWVMQLZJM-UHFFFAOYSA-N
MW469.63 g/mol
LogP2.23
Rot. Bonds9

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

2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide (PubChem CID 3245014) has the molecular formula C21H31N3O5S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide
PubChem CID3245014
Molecular FormulaC21H31N3O5S2
Molecular Weight469.63 g/mol
Exact Mass469.17
IUPAC Name2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C21H31N3O5S2/c1-2-29-13-7-10-22-20(25)15-24-18-9-8-17(14-19(18)30-16-21(24)26)31(27,28)23-11-5-3-4-6-12-23/h8-9,14H,2-7,10-13,15-16H2,1H3,(H,22,25)
InChIKeyKGGBOKWVMQLZJM-UHFFFAOYSA-N
XLogP2.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 52.23
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-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 3553889
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-(3-propan-2-yloxypropyl)acetamide
CID 5308107
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-{2-[Butyl(methyl)amino]ethyl}-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 16034234
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-[2-[butyl(methyl)amino]ethyl]-2-(3-keto-6-pyrrolidinosulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20968422
N-[4-(2,3-dihydro-1,4-benzothiazin-4-ylsulfonyl)phenyl]acetamide
CID 9268284
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-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide (CID 3245014) is 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=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-(3-ethoxypropyl)acetamide?
The InChIKey is KGGBOKWVMQLZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S2/c1-2-29-13-7-10-22-20(25)15-24-18-9-8-17(14-19(18)30-16-21(24)26)31(27,28)23-11-5-3-4-6-12-23/h8-9,14H,2-7,10-13,15-16H2,1H3,(H,22,25).
What are the key properties of 2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide?
2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide has a molecular weight of 469.63 g/mol, XLogP of 2.23, 9 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-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 3245014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).