3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole

C15H20INO2S — CID 74078359

IUPAC3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CCC3(I)CCCCC23)cc1
InChIInChI=1S/C15H20INO2S/c1-12-5-7-13(8-6-12)20(18,19)17-11-10-15(16)9-3-2-4-14(15)17/h5-8,14H,2-4,9-11H2,1H3
InChIKeyXQZGCGITIZFXQV-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.51
Rot. Bonds2

About 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole

3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 74078359) has the molecular formula C15H20INO2S and a molecular weight of 405.30 g/mol. Its IUPAC name is 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID74078359
Molecular FormulaC15H20INO2S
Molecular Weight405.30 g/mol
Exact Mass405.03
IUPAC Name3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CCC3(I)CCCCC23)cc1
InChIInChI=1S/C15H20INO2S/c1-12-5-7-13(8-6-12)20(18,19)17-11-10-15(16)9-3-2-4-14(15)17/h5-8,14H,2-4,9-11H2,1H3
InChIKeyXQZGCGITIZFXQV-UHFFFAOYSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 134960354
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 162402882

Frequently Asked Questions

What is the IUPAC name of 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole (CID 74078359) is 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole is Cc1ccc(S(=O)(=O)N2CCC3(I)CCCCC23)cc1.
What is the InChIKey of 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is XQZGCGITIZFXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2S/c1-12-5-7-13(8-6-12)20(18,19)17-11-10-15(16)9-3-2-4-14(15)17/h5-8,14H,2-4,9-11H2,1H3.
What are the key properties of 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 405.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 74078359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).