N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide

C19H22INO2S — CID 149251410

IUPACN-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2CCCCI2Cc2ccccc2)cc1
InChIInChI=1S/C19H22INO2S/c1-16-10-12-18(13-11-16)24(22,23)21-19-9-5-6-14-20(19)15-17-7-3-2-4-8-17/h2-4,7-8,10-13H,5-6,9,14-15H2,1H3
InChIKeyWGGFBMHRBUPEAT-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.97
Rot. Bonds4

About N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide

N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide (PubChem CID 149251410) has the molecular formula C19H22INO2S and a molecular weight of 455.36 g/mol. Its IUPAC name is N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide
PubChem CID149251410
Molecular FormulaC19H22INO2S
Molecular Weight455.36 g/mol
Exact Mass455.04
IUPAC NameN-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2CCCCI2Cc2ccccc2)cc1
InChIInChI=1S/C19H22INO2S/c1-16-10-12-18(13-11-16)24(22,23)21-19-9-5-6-14-20(19)15-17-7-3-2-4-8-17/h2-4,7-8,10-13H,5-6,9,14-15H2,1H3
InChIKeyWGGFBMHRBUPEAT-UHFFFAOYSA-N
XLogP4.97
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE)-4-methyl-N-(oxan-2-ylidene)benzenesulfonamide
CID 6144298
(NZ)-N-[2-[cyclohexyl(phenylmethoxy)methyl]cyclopent-2-en-1-ylidene]-4-methylbenzenesulfonamide
CID 177452105
N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391
4-methyl-N-(1-methylpiperidin-2-ylidene)benzenesulfonamide
CID 3022075
4-methyl-N-[2-phenyl-1-(1H-pyrrol-2-yl)ethylidene]benzenesulfonamide
CID 136791307
(NE)-N-[benzyl(phenyl)-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 6436773
N-(1-ethylpyrrolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 3079975
N-[(4E)-3,4-bis(benzenesulfonylimino)-6-[(4-methylphenyl)sulfonylamino]cyclohexa-1,5-dien-1-yl]-4-methylbenzenesulfonamide
CID 21240674
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
N-(1,3-dihydroindol-2-ylidene)-4-methylbenzenesulfonamide
CID 169450837
(NE)-4-methyl-N-(1-prop-2-enylpiperidin-2-ylidene)benzenesulfonamide
CID 44597895
4-methyl-N-[(2S)-4-phenylbutan-2-yl]iminobenzenesulfonamide
CID 10935998

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide (CID 149251410) is N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2CCCCI2Cc2ccccc2)cc1.
What is the InChIKey of N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is WGGFBMHRBUPEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO2S/c1-16-10-12-18(13-11-16)24(22,23)21-19-9-5-6-14-20(19)15-17-7-3-2-4-8-17/h2-4,7-8,10-13H,5-6,9,14-15H2,1H3.
What are the key properties of N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide?
N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 455.36 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1λ3-iodinan-2-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 149251410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).