N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

C20H20N2O5S2 — CID 155899626

IUPACN-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)SC(C)C(=O)N3)cc1
InChIInChI=1S/C20H20N2O5S2/c1-12(23)14-3-5-15(6-4-14)21-19(24)9-10-29(26,27)16-7-8-17-18(11-16)28-13(2)20(25)22-17/h3-8,11,13H,9-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyYPCWODZRERHPIL-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.12
Rot. Bonds6

About N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (PubChem CID 155899626) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
PubChem CID155899626
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC NameN-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)SC(C)C(=O)N3)cc1
InChIInChI=1S/C20H20N2O5S2/c1-12(23)14-3-5-15(6-4-14)21-19(24)9-10-29(26,27)16-7-8-17-18(11-16)28-13(2)20(25)22-17/h3-8,11,13H,9-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyYPCWODZRERHPIL-UHFFFAOYSA-N
XLogP3.12
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (CID 155899626) is N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is CC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)SC(C)C(=O)N3)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The InChIKey is YPCWODZRERHPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-12(23)14-3-5-15(6-4-14)21-19(24)9-10-29(26,27)16-7-8-17-18(11-16)28-13(2)20(25)22-17/h3-8,11,13H,9-10H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide has a molecular weight of 432.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 155899626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).