2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide

C23H37N3O4S2 — CID 46372472

IUPAC2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide
SMILESCCCCCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N(CCC)CCC)cc21
InChIInChI=1S/C23H37N3O4S2/c1-4-7-8-9-10-13-24-22(27)17-26-20-16-19(11-12-21(20)31-18-23(26)28)32(29,30)25(14-5-2)15-6-3/h11-12,16H,4-10,13-15,17-18H2,1-3H3,(H,24,27)
InChIKeyYTZQUIXQRVCQTM-UHFFFAOYSA-N
MW483.70 g/mol
LogP4.02
Rot. Bonds14

About 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide

2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide (PubChem CID 46372472) has the molecular formula C23H37N3O4S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide.

Molecular Properties

Compound Name2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide
PubChem CID46372472
Molecular FormulaC23H37N3O4S2
Molecular Weight483.70 g/mol
Exact Mass483.22
IUPAC Name2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide
SMILESCCCCCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N(CCC)CCC)cc21
InChIInChI=1S/C23H37N3O4S2/c1-4-7-8-9-10-13-24-22(27)17-26-20-16-19(11-12-21(20)31-18-23(26)28)32(29,30)25(14-5-2)15-6-3/h11-12,16H,4-10,13-15,17-18H2,1-3H3,(H,24,27)
InChIKeyYTZQUIXQRVCQTM-UHFFFAOYSA-N
XLogP4.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20877262
N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20968415
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-ethylphenyl)acetamide
CID 20877242
N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20968190
N-butyl-2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 122175525
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20964939
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide
CID 122175920
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N,N-bis(2-methylpropyl)acetamide
CID 122175922
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92504490
4-octyl-6-(octylamino)-1,4-benzothiazin-3-one
CID 10949499
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide?
The IUPAC name of 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide (CID 46372472) is 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide.
What is the SMILES notation for 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide?
The canonical SMILES for 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide is CCCCCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N(CCC)CCC)cc21.
What is the InChIKey of 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide?
The InChIKey is YTZQUIXQRVCQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4S2/c1-4-7-8-9-10-13-24-22(27)17-26-20-16-19(11-12-21(20)31-18-23(26)28)32(29,30)25(14-5-2)15-6-3/h11-12,16H,4-10,13-15,17-18H2,1-3H3,(H,24,27).
What are the key properties of 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide?
2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide has a molecular weight of 483.70 g/mol, XLogP of 4.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide is sourced from PubChem (CID 46372472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).