N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide

C21H25N3O3S — CID 10620959

IUPACN-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(/C(=O)N2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-17-11-13-19(14-12-17)28(26,27)23-22-20(18-9-5-4-6-10-18)21(25)24-15-7-2-3-8-16-24/h4-6,9-14,23H,2-3,7-8,15-16H2,1H3/b22-20+
InChIKeyRXQPJOGYPPMDIL-LSDHQDQOSA-N
MW399.52 g/mol
LogP3.08
Rot. Bonds5

About N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 10620959) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide
PubChem CID10620959
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(/C(=O)N2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-17-11-13-19(14-12-17)28(26,27)23-22-20(18-9-5-4-6-10-18)21(25)24-15-7-2-3-8-16-24/h4-6,9-14,23H,2-3,7-8,15-16H2,1H3/b22-20+
InChIKeyRXQPJOGYPPMDIL-LSDHQDQOSA-N
XLogP3.08
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-(2-morpholin-4-yl-2-oxo-1-phenylethylidene)amino]benzenesulfonamide
CID 10786440
4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467
1-[(2Z)-2-phenyl-2-(sulfinatohydrazinylidene)acetyl]piperidine
CID 23599683
argon;1-[(2Z)-2-phenyl-2-(sulfinatohydrazinylidene)acetyl]piperidine
CID 172964167
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 135666045
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
methyl-[4-[(E)-N-[(4-methylphenyl)sulfonylamino]-C-phenylcarbonimidoyl]piperidin-1-yl]borinic acid
CID 164820083
N-[(E)-1,2-diphenylethylideneamino]-4-methylbenzenesulfonamide
CID 6370396
N-[(E)-[(2Z)-1,2-diphenyl-2-phenylmethoxyiminoethylidene]amino]-4-methylbenzenesulfonamide
CID 6415851
4-methyl-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzenesulfonamide
CID 6383602
4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid
CID 139510639

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide (CID 10620959) is N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C(/C(=O)N2CCCCCC2)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is RXQPJOGYPPMDIL-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17-11-13-19(14-12-17)28(26,27)23-22-20(18-9-5-4-6-10-18)21(25)24-15-7-2-3-8-16-24/h4-6,9-14,23H,2-3,7-8,15-16H2,1H3/b22-20+.
What are the key properties of N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(azepan-1-yl)-2-oxo-1-phenylethylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10620959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).