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

C22H25N3O4S2 — CID 20903141

IUPACN-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C22H25N3O4S2/c1-16-5-7-17(8-6-16)23-21(26)14-25-19-13-18(9-10-20(19)30-15-22(25)27)31(28,29)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,23,26)
InChIKeyYAMMACIXOLQEED-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.25
Rot. Bonds5

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

N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (PubChem CID 20903141) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
PubChem CID20903141
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C22H25N3O4S2/c1-16-5-7-17(8-6-16)23-21(26)14-25-19-13-18(9-10-20(19)30-15-22(25)27)31(28,29)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,23,26)
InChIKeyYAMMACIXOLQEED-UHFFFAOYSA-N
XLogP3.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (CID 20903141) is N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is YAMMACIXOLQEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-16-5-7-17(8-6-16)23-21(26)14-25-19-13-18(9-10-20(19)30-15-22(25)27)31(28,29)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,23,26).
What are the key properties of N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 20903141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).