N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

C21H23N3O5S2 — CID 20903189

IUPACN-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
InChIInChI=1S/C21H23N3O5S2/c1-15-2-4-16(5-3-15)22-20(25)13-24-18-12-17(6-7-19(18)30-14-21(24)26)31(27,28)23-8-10-29-11-9-23/h2-7,12H,8-11,13-14H2,1H3,(H,22,25)
InChIKeyBRTLESUBQIMMNQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.09
Rot. Bonds5

About N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 20903189) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID20903189
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
InChIInChI=1S/C21H23N3O5S2/c1-15-2-4-16(5-3-15)22-20(25)13-24-18-12-17(6-7-19(18)30-14-21(24)26)31(27,28)23-8-10-29-11-9-23/h2-7,12H,8-11,13-14H2,1H3,(H,22,25)
InChIKeyBRTLESUBQIMMNQ-UHFFFAOYSA-N
XLogP2.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903155
N-(4-fluorophenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903157
N-(2-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903181
N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20968190
N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 95074414
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
N-(4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777142
N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087919
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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20964939
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
CID 20964909
N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 4064303

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 20903189) is N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is BRTLESUBQIMMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-15-2-4-16(5-3-15)22-20(25)13-24-18-12-17(6-7-19(18)30-14-21(24)26)31(27,28)23-8-10-29-11-9-23/h2-7,12H,8-11,13-14H2,1H3,(H,22,25).
What are the key properties of N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 461.57 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 20903189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).