N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C22H24N4O5S — CID 55919935

IUPACN-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C22H24N4O5S/c1-26-11-4-2-3-8-20(26)25-32(29,30)17-7-5-6-16(13-17)23-22(28)15-9-10-19-18(12-15)24-21(27)14-31-19/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,23,28)(H,24,27)/b25-20-
InChIKeyCUHYGWJXIWKOKH-QQTULTPQSA-N
MW456.52 g/mol
LogP2.86
Rot. Bonds4

About N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 55919935) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID55919935
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C22H24N4O5S/c1-26-11-4-2-3-8-20(26)25-32(29,30)17-7-5-6-16(13-17)23-22(28)15-9-10-19-18(12-15)24-21(27)14-31-19/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,23,28)(H,24,27)/b25-20-
InChIKeyCUHYGWJXIWKOKH-QQTULTPQSA-N
XLogP2.86
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.86
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

3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
N-(3-methylsulfonylphenyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 27335225
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55992179
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55880367

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 55919935) is N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is CUHYGWJXIWKOKH-QQTULTPQSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-26-11-4-2-3-8-20(26)25-32(29,30)17-7-5-6-16(13-17)23-22(28)15-9-10-19-18(12-15)24-21(27)14-31-19/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,23,28)(H,24,27)/b25-20-.
What are the key properties of N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 2.86, 4 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]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 55919935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).