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

C19H20N2O4S2 — CID 155900423

IUPACN-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1
InChIInChI=1S/C19H20N2O4S2/c1-13-3-5-14(6-4-13)21(2)19(23)9-10-27(24,25)15-7-8-16-17(11-15)26-12-18(22)20-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyOVSBNUZKQUIDBH-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.87
Rot. Bonds5

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

N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (PubChem CID 155900423) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
PubChem CID155900423
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC NameN-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1
InChIInChI=1S/C19H20N2O4S2/c1-13-3-5-14(6-4-13)21(2)19(23)9-10-27(24,25)15-7-8-16-17(11-15)26-12-18(22)20-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyOVSBNUZKQUIDBH-UHFFFAOYSA-N
XLogP2.87
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide
CID 126459383
N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126458855
N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide
CID 22551817
N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459573
N-(4-chlorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459842
3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 126459779
N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551701
N-(4-fluoro-2-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551705
N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551657
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 24791934
3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 22551669
N-(2,4-difluorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551645

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (CID 155900423) is N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The InChIKey is OVSBNUZKQUIDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13-3-5-14(6-4-13)21(2)19(23)9-10-27(24,25)15-7-8-16-17(11-15)26-12-18(22)20-16/h3-8,11H,9-10,12H2,1-2H3,(H,20,22).
What are the key properties of N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide has a molecular weight of 404.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 155900423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).