N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

C22H24ClN3O4S2 — CID 20903116

IUPACN-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1Cl
InChIInChI=1S/C22H24ClN3O4S2/c23-18-7-3-2-6-16(18)13-24-21(27)14-26-19-12-17(8-9-20(19)31-15-22(26)28)32(29,30)25-10-4-1-5-11-25/h2-3,6-9,12H,1,4-5,10-11,13-15H2,(H,24,27)
InChIKeyXDWWTKIMBXWKDC-UHFFFAOYSA-N
MW494.04 g/mol
LogP3.27
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (PubChem CID 20903116) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
PubChem CID20903116
Molecular FormulaC22H24ClN3O4S2
Molecular Weight494.04 g/mol
Exact Mass493.09
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1Cl
InChIInChI=1S/C22H24ClN3O4S2/c23-18-7-3-2-6-16(18)13-24-21(27)14-26-19-12-17(8-9-20(19)31-15-22(26)28)32(29,30)25-10-4-1-5-11-25/h2-3,6-9,12H,1,4-5,10-11,13-15H2,(H,24,27)
InChIKeyXDWWTKIMBXWKDC-UHFFFAOYSA-N
XLogP3.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (CID 20903116) is N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is XDWWTKIMBXWKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c23-18-7-3-2-6-16(18)13-24-21(27)14-26-19-12-17(8-9-20(19)31-15-22(26)28)32(29,30)25-10-4-1-5-11-25/h2-3,6-9,12H,1,4-5,10-11,13-15H2,(H,24,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 494.04 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 20903116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).