N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide

C20H22N2O4S2 — CID 22551817

IUPACN-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1
InChIInChI=1S/C20H22N2O4S2/c1-13-4-6-15(7-5-13)22(3)19(23)10-11-28(25,26)16-8-9-18-17(12-16)21-20(24)14(2)27-18/h4-9,12,14H,10-11H2,1-3H3,(H,21,24)
InChIKeyYEYBNHHBSZQKFO-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.25
Rot. Bonds5

About N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide

N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide (PubChem CID 22551817) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide
PubChem CID22551817
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC NameN-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1
InChIInChI=1S/C20H22N2O4S2/c1-13-4-6-15(7-5-13)22(3)19(23)10-11-28(25,26)16-8-9-18-17(12-16)21-20(24)14(2)27-18/h4-9,12,14H,10-11H2,1-3H3,(H,21,24)
InChIKeyYEYBNHHBSZQKFO-UHFFFAOYSA-N
XLogP3.25
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
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-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide (CID 22551817) is N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide is Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)cc1.
What is the InChIKey of N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide?
The InChIKey is YEYBNHHBSZQKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-13-4-6-15(7-5-13)22(3)19(23)10-11-28(25,26)16-8-9-18-17(12-16)21-20(24)14(2)27-18/h4-9,12,14H,10-11H2,1-3H3,(H,21,24).
What are the key properties of N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide?
N-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide has a molecular weight of 418.54 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-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 22551817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).