2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one

C24H26N2O4S2 — CID 20911887

IUPAC2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(S(=O)(=O)C(C)CC(=O)N3CC=C(c4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C24H26N2O4S2/c1-16(14-23(27)26-12-10-19(11-13-26)18-6-4-3-5-7-18)32(29,30)20-8-9-22-21(15-20)25-24(28)17(2)31-22/h3-10,15-17H,11-14H2,1-2H3,(H,25,28)
InChIKeyNQQHJGLQCPPBDC-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.99
Rot. Bonds5

About 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one

2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 20911887) has the molecular formula C24H26N2O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID20911887
Molecular FormulaC24H26N2O4S2
Molecular Weight470.62 g/mol
Exact Mass470.13
IUPAC Name2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(S(=O)(=O)C(C)CC(=O)N3CC=C(c4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C24H26N2O4S2/c1-16(14-23(27)26-12-10-19(11-13-26)18-6-4-3-5-7-18)32(29,30)20-8-9-22-21(15-20)25-24(28)17(2)31-22/h3-10,15-17H,11-14H2,1-2H3,(H,25,28)
InChIKeyNQQHJGLQCPPBDC-UHFFFAOYSA-N
XLogP3.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one (CID 20911887) is 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(S(=O)(=O)C(C)CC(=O)N3CC=C(c4ccccc4)CC3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is NQQHJGLQCPPBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S2/c1-16(14-23(27)26-12-10-19(11-13-26)18-6-4-3-5-7-18)32(29,30)20-8-9-22-21(15-20)25-24(28)17(2)31-22/h3-10,15-17H,11-14H2,1-2H3,(H,25,28).
What are the key properties of 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 470.62 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 20911887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).