N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide

C22H29N3O3S — CID 135951920

IUPACN-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide
SMILESCCCCC(=N/O)/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H29N3O3S/c1-5-6-7-21(24-26)22(19-12-10-18(11-13-19)16(2)3)23-25-29(27,28)20-14-8-17(4)9-15-20/h8-16,25-26H,5-7H2,1-4H3/b23-22+,24-21-
InChIKeyXLEHTQAWRCBJOI-IKXBEZASSA-N
MW415.56 g/mol
LogP4.82
Rot. Bonds9

About N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 135951920) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide
PubChem CID135951920
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide
SMILESCCCCC(=N/O)/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H29N3O3S/c1-5-6-7-21(24-26)22(19-12-10-18(11-13-19)16(2)3)23-25-29(27,28)20-14-8-17(4)9-15-20/h8-16,25-26H,5-7H2,1-4H3/b23-22+,24-21-
InChIKeyXLEHTQAWRCBJOI-IKXBEZASSA-N
XLogP4.82
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(2E)-2-hydroxyimino-1-phenyldecylidene]amino]-4-methylbenzenesulfonamide
CID 135699585
(NZ)-N-[(1Z)-1-hydroxyimino-1-(4-propan-2-ylphenyl)hexan-2-ylidene]hydroxylamine
CID 136848910
4-methyl-N-[(E)-[(4-methylphenyl)-(4-nonoxyphenyl)methylidene]amino]benzenesulfonamide
CID 6180358
N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 102033565
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-[bis(4-methylphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 139198570
N-(2,2-dimethylpentan-3-ylideneamino)-4-methylbenzenesulfonamide
CID 165343830
N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 135666045
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-propan-2-ylbenzamide
CID 3628664
N-[(Z)-[(4E)-3-hydroxyimino-4-[(4-methylphenyl)sulfonylhydrazinylidene]pentan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 136734384
4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467
N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 11278280

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide (CID 135951920) is N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide is CCCCC(=N/O)/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is XLEHTQAWRCBJOI-IKXBEZASSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-5-6-7-21(24-26)22(19-12-10-18(11-13-19)16(2)3)23-25-29(27,28)20-14-8-17(4)9-15-20/h8-16,25-26H,5-7H2,1-4H3/b23-22+,24-21-.
What are the key properties of N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2Z)-2-hydroxyimino-1-(4-propan-2-ylphenyl)hexylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135951920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).