11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene

C34H33IN6O4S2 — CID 159563906

IUPAC11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
SMILESCc1ccc(S(=O)(=O)n2c(I)cc3c4c(cnc32)CCN4C)cc1.Cc1ccc(S(=O)(=O)n2ccc3c4c(cnc32)CCN4C)cc1
InChIInChI=1S/C17H16IN3O2S.C17H17N3O2S/c1-11-3-5-13(6-4-11)24(22,23)21-15(18)9-14-16-12(7-8-20(16)2)10-19-17(14)21;1-12-3-5-14(6-4-12)23(21,22)20-10-8-15-16-13(7-9-19(16)2)11-18-17(15)20/h3-6,9-10H,7-8H2,1-2H3;3-6,8,10-11H,7,9H2,1-2H3
InChIKeyMGYRQHQNMQESSA-UHFFFAOYSA-N
MW780.71 g/mol
LogP5.75
Rot. Bonds4

About 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene

11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene (PubChem CID 159563906) has the molecular formula C34H33IN6O4S2 and a molecular weight of 780.71 g/mol. Its IUPAC name is 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene.

Molecular Properties

Compound Name11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
PubChem CID159563906
Molecular FormulaC34H33IN6O4S2
Molecular Weight780.71 g/mol
Exact Mass780.10
IUPAC Name11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
SMILESCc1ccc(S(=O)(=O)n2c(I)cc3c4c(cnc32)CCN4C)cc1.Cc1ccc(S(=O)(=O)n2ccc3c4c(cnc32)CCN4C)cc1
InChIInChI=1S/C17H16IN3O2S.C17H17N3O2S/c1-11-3-5-13(6-4-11)24(22,23)21-15(18)9-14-16-12(7-8-20(16)2)10-19-17(14)21;1-12-3-5-14(6-4-12)23(21,22)20-10-8-15-16-13(7-9-19(16)2)11-18-17(15)20/h3-6,9-10H,7-8H2,1-2H3;3-6,8,10-11H,7,9H2,1-2H3
InChIKeyMGYRQHQNMQESSA-UHFFFAOYSA-N
XLogP5.75
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.71
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene with MolForge

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Related Compounds

1-methyl-7-methylsulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridine
CID 58557965
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
5-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 151827977
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
3-methyl-10-(4-methylphenyl)sulfonyl-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 141466911
N-[3-ethyl-4-[7-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclopentyl]cyclopropanesulfonamide
CID 76828962
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride
CID 175965023
1-(4-methylphenyl)sulfonyl-4-N-piperidin-1-ylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 150240734
1-(benzenesulfonyl)-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 74888568
2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine
CID 158086838

Frequently Asked Questions

What is the IUPAC name of 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The IUPAC name of 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene (CID 159563906) is 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene.
What is the SMILES notation for 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The canonical SMILES for 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene is Cc1ccc(S(=O)(=O)n2c(I)cc3c4c(cnc32)CCN4C)cc1.Cc1ccc(S(=O)(=O)n2ccc3c4c(cnc32)CCN4C)cc1.
What is the InChIKey of 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
The InChIKey is MGYRQHQNMQESSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O2S.C17H17N3O2S/c1-11-3-5-13(6-4-11)24(22,23)21-15(18)9-14-16-12(7-8-20(16)2)10-19-17(14)21;1-12-3-5-14(6-4-12)23(21,22)20-10-8-15-16-13(7-9-19(16)2)11-18-17(15)20/h3-6,9-10H,7-8H2,1-2H3;3-6,8,10-11H,7,9H2,1-2H3.
What are the key properties of 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene?
11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene has a molecular weight of 780.71 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene is sourced from PubChem (CID 159563906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).