2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide

C24H31N3O4S2 — CID 122175920

IUPAC2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide
SMILESCCC(Cc1ccccc1)NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N(CC)CC)cc21
InChIInChI=1S/C24H31N3O4S2/c1-4-19(14-18-10-8-7-9-11-18)25-23(28)16-27-21-15-20(33(30,31)26(5-2)6-3)12-13-22(21)32-17-24(27)29/h7-13,15,19H,4-6,14,16-17H2,1-3H3,(H,25,28)
InChIKeyMRYFSTITSMBOCP-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.29
Rot. Bonds10

About 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide

2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide (PubChem CID 122175920) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide
PubChem CID122175920
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC Name2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide
SMILESCCC(Cc1ccccc1)NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N(CC)CC)cc21
InChIInChI=1S/C24H31N3O4S2/c1-4-19(14-18-10-8-7-9-11-18)25-23(28)16-27-21-15-20(33(30,31)26(5-2)6-3)12-13-22(21)32-17-24(27)29/h7-13,15,19H,4-6,14,16-17H2,1-3H3,(H,25,28)
InChIKeyMRYFSTITSMBOCP-UHFFFAOYSA-N
XLogP3.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-ethylphenyl)acetamide
CID 20877242
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N,N-bis(2-methylpropyl)acetamide
CID 122175922
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20964939
2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide
CID 46372472
2-(6,8-dimethyl-2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(1-phenylbutan-2-yl)acetamide
CID 20890160
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20877262
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
N,N-diethyl-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50776976
N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20968415
N-butan-2-yl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanamide
CID 71936370
4-[2-(benzylamino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777166
N-(1-aminohexan-2-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119665475

Frequently Asked Questions

What is the IUPAC name of 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide (CID 122175920) is 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide is CCC(Cc1ccccc1)NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N(CC)CC)cc21.
What is the InChIKey of 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide?
The InChIKey is MRYFSTITSMBOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-4-19(14-18-10-8-7-9-11-18)25-23(28)16-27-21-15-20(33(30,31)26(5-2)6-3)12-13-22(21)32-17-24(27)29/h7-13,15,19H,4-6,14,16-17H2,1-3H3,(H,25,28).
What are the key properties of 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide?
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide has a molecular weight of 489.66 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 122175920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).