N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C23H26N4O4S2 — CID 55993724

IUPACN-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C23H26N4O4S2/c1-27-13-6-2-3-12-21(27)26-33(30,31)17-9-7-8-16(14-17)24-22(28)15-20-23(29)25-18-10-4-5-11-19(18)32-20/h4-5,7-11,14,20H,2-3,6,12-13,15H2,1H3,(H,24,28)(H,25,29)/b26-21-
InChIKeyVCMVKGKOERYQGW-QLYXXIJNSA-N
MW486.62 g/mol
LogP3.72
Rot. Bonds5

About N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 55993724) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID55993724
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC NameN-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C23H26N4O4S2/c1-27-13-6-2-3-12-21(27)26-33(30,31)17-9-7-8-16(14-17)24-22(28)15-20-23(29)25-18-10-4-5-11-19(18)32-20/h4-5,7-11,14,20H,2-3,6,12-13,15H2,1H3,(H,24,28)(H,25,29)/b26-21-
InChIKeyVCMVKGKOERYQGW-QLYXXIJNSA-N
XLogP3.72
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41045768
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-piperidin-1-ylacetamide
CID 9271504
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804
2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide
CID 55532332
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9495359
3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide
CID 76867393
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-sulfamoylphenyl)acetamide
CID 2242401
2-(2-fluorophenyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 60549670

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 55993724) is N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1.
What is the InChIKey of N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is VCMVKGKOERYQGW-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-27-13-6-2-3-12-21(27)26-33(30,31)17-9-7-8-16(14-17)24-22(28)15-20-23(29)25-18-10-4-5-11-19(18)32-20/h4-5,7-11,14,20H,2-3,6,12-13,15H2,1H3,(H,24,28)(H,25,29)/b26-21-.
What are the key properties of N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 486.62 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 55993724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).