(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine

C19H19I2NO2S — CID 102497360

IUPAC(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine
SMILESCc1ccc(S(=O)(=O)N2C/C(I)=C(\I)CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19I2NO2S/c1-14-6-9-17(10-7-14)25(23,24)22-12-16-5-3-2-4-15(16)8-11-18(20)19(21)13-22/h2-7,9-10H,8,11-13H2,1H3/b19-18+
InChIKeyDDMOLYSPBPPWDY-VHEBQXMUSA-N
MW579.24 g/mol
LogP5.21
Rot. Bonds2

About (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine

(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine (PubChem CID 102497360) has the molecular formula C19H19I2NO2S and a molecular weight of 579.24 g/mol. Its IUPAC name is (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine.

Molecular Properties

Compound Name(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine
PubChem CID102497360
Molecular FormulaC19H19I2NO2S
Molecular Weight579.24 g/mol
Exact Mass578.92
IUPAC Name(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine
SMILESCc1ccc(S(=O)(=O)N2C/C(I)=C(\I)CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19I2NO2S/c1-14-6-9-17(10-7-14)25(23,24)22-12-16-5-3-2-4-15(16)8-11-18(20)19(21)13-22/h2-7,9-10H,8,11-13H2,1H3/b19-18+
InChIKeyDDMOLYSPBPPWDY-VHEBQXMUSA-N
XLogP5.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.24
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11268113
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CID 14947421
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
CID 122218585
4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568
4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 102420468
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903

Frequently Asked Questions

What is the IUPAC name of (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine?
The IUPAC name of (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine (CID 102497360) is (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine.
What is the SMILES notation for (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine?
The canonical SMILES for (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine is Cc1ccc(S(=O)(=O)N2C/C(I)=C(\I)CCc3ccccc3C2)cc1.
What is the InChIKey of (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine?
The InChIKey is DDMOLYSPBPPWDY-VHEBQXMUSA-N. The full InChI is InChI=1S/C19H19I2NO2S/c1-14-6-9-17(10-7-14)25(23,24)22-12-16-5-3-2-4-15(16)8-11-18(20)19(21)13-22/h2-7,9-10H,8,11-13H2,1H3/b19-18+.
What are the key properties of (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine?
(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine has a molecular weight of 579.24 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine is sourced from PubChem (CID 102497360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).