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

C22H26N2O4S2 — CID 20923216

IUPAC2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2)C(=O)NCCCc1ccccc1
InChIInChI=1S/C22H26N2O4S2/c1-15(21(25)23-12-6-9-17-7-4-3-5-8-17)14-30(27,28)18-10-11-20-19(13-18)24-22(26)16(2)29-20/h3-5,7-8,10-11,13,15-16H,6,9,12,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMWNQOSWUQAXNNI-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.28
Rot. Bonds8

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

2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide (PubChem CID 20923216) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
PubChem CID20923216
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2)C(=O)NCCCc1ccccc1
InChIInChI=1S/C22H26N2O4S2/c1-15(21(25)23-12-6-9-17-7-4-3-5-8-17)14-30(27,28)18-10-11-20-19(13-18)24-22(26)16(2)29-20/h3-5,7-8,10-11,13,15-16H,6,9,12,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMWNQOSWUQAXNNI-UHFFFAOYSA-N
XLogP3.28
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20923241
N-(3-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551794
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550200
N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92505255
N-benzyl-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550188
6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
CID 22550164
N-(3,4-dimethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551778
N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
2-methyl-3-oxo-N-(3-phenoxypropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 51241507
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551731
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide (CID 20923216) is 2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide is CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2)C(=O)NCCCc1ccccc1.
What is the InChIKey of 2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
The InChIKey is MWNQOSWUQAXNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-15(21(25)23-12-6-9-17-7-4-3-5-8-17)14-30(27,28)18-10-11-20-19(13-18)24-22(26)16(2)29-20/h3-5,7-8,10-11,13,15-16H,6,9,12,14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide has a molecular weight of 446.59 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 20923216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).