7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

C15H20INO2S — CID 72807316

IUPAC7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1ccc(S(=O)(=O)N2CCC3CCCC(I)C32)cc1
InChIInChI=1S/C15H20INO2S/c1-11-5-7-13(8-6-11)20(18,19)17-10-9-12-3-2-4-14(16)15(12)17/h5-8,12,14-15H,2-4,9-10H2,1H3
InChIKeyFNJHDNHKJLVJFS-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.36
Rot. Bonds2

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

7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 72807316) has the molecular formula C15H20INO2S and a molecular weight of 405.30 g/mol. Its IUPAC name is 7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID72807316
Molecular FormulaC15H20INO2S
Molecular Weight405.30 g/mol
Exact Mass405.03
IUPAC Name7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1ccc(S(=O)(=O)N2CCC3CCCC(I)C32)cc1
InChIInChI=1S/C15H20INO2S/c1-11-5-7-13(8-6-11)20(18,19)17-10-9-12-3-2-4-14(16)15(12)17/h5-8,12,14-15H,2-4,9-10H2,1H3
InChIKeyFNJHDNHKJLVJFS-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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

(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 162402882
(2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 45258802
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(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
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
1-(2-iodocyclopentyl)sulfonyl-4-methylbenzene
CID 12556444
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of 7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 72807316) is 7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is Cc1ccc(S(=O)(=O)N2CCC3CCCC(I)C32)cc1.
What is the InChIKey of 7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is FNJHDNHKJLVJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2S/c1-11-5-7-13(8-6-11)20(18,19)17-10-9-12-3-2-4-14(16)15(12)17/h5-8,12,14-15H,2-4,9-10H2,1H3.
What are the key properties of 7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 405.30 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 72807316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).