3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline

C16H13I2NO2S — CID 102414401

IUPAC3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline
SMILESCc1ccc(S(=O)(=O)N2CC(I)=Cc3cc(I)ccc32)cc1
InChIInChI=1S/C16H13I2NO2S/c1-11-2-5-15(6-3-11)22(20,21)19-10-14(18)9-12-8-13(17)4-7-16(12)19/h2-9H,10H2,1H3
InChIKeyGVTJAAXOHLHVNZ-UHFFFAOYSA-N
MW537.16 g/mol
LogP4.58
Rot. Bonds2

About 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline

3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline (PubChem CID 102414401) has the molecular formula C16H13I2NO2S and a molecular weight of 537.16 g/mol. Its IUPAC name is 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline.

Molecular Properties

Compound Name3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline
PubChem CID102414401
Molecular FormulaC16H13I2NO2S
Molecular Weight537.16 g/mol
Exact Mass536.88
IUPAC Name3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline
SMILESCc1ccc(S(=O)(=O)N2CC(I)=Cc3cc(I)ccc32)cc1
InChIInChI=1S/C16H13I2NO2S/c1-11-2-5-15(6-3-11)22(20,21)19-10-14(18)9-12-8-13(17)4-7-16(12)19/h2-9H,10H2,1H3
InChIKeyGVTJAAXOHLHVNZ-UHFFFAOYSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.16
LogP ≤ 54.58
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

1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
1-(5-iodo-2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 59563961
7,8-dimethoxy-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-one
CID 102097773
1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine
CID 22636747
4,6-diiodo-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
CID 5301530
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 90110466
3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline
CID 86053256
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934

Frequently Asked Questions

What is the IUPAC name of 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline?
The IUPAC name of 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline (CID 102414401) is 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline.
What is the SMILES notation for 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline?
The canonical SMILES for 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline is Cc1ccc(S(=O)(=O)N2CC(I)=Cc3cc(I)ccc32)cc1.
What is the InChIKey of 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline?
The InChIKey is GVTJAAXOHLHVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13I2NO2S/c1-11-2-5-15(6-3-11)22(20,21)19-10-14(18)9-12-8-13(17)4-7-16(12)19/h2-9H,10H2,1H3.
What are the key properties of 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline?
3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline has a molecular weight of 537.16 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diiodo-1-(4-methylphenyl)sulfonyl-2H-quinoline is sourced from PubChem (CID 102414401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).