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

C15H20INO2S — CID 162402882

IUPAC(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3C(I)CCC[C@@H]32)cc1
InChIInChI=1S/C15H20INO2S/c1-11-5-7-12(8-6-11)20(18,19)17-10-9-13-14(16)3-2-4-15(13)17/h5-8,13-15H,2-4,9-10H2,1H3/t13-,14?,15+/m1/s1
InChIKeyJTIHCHLTTPWEAP-LOWNFYCTSA-N
MW405.30 g/mol
LogP3.36
Rot. Bonds2

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

(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 162402882) has the molecular formula C15H20INO2S and a molecular weight of 405.30 g/mol. Its IUPAC name is (3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID162402882
Molecular FormulaC15H20INO2S
Molecular Weight405.30 g/mol
Exact Mass405.03
IUPAC Name(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3C(I)CCC[C@@H]32)cc1
InChIInChI=1S/C15H20INO2S/c1-11-5-7-12(8-6-11)20(18,19)17-10-9-13-14(16)3-2-4-15(13)17/h5-8,13-15H,2-4,9-10H2,1H3/t13-,14?,15+/m1/s1
InChIKeyJTIHCHLTTPWEAP-LOWNFYCTSA-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

7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 72807316
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(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
(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
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(3aS,4S,7aS)-4-benzhydryl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole
CID 45277505
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole
CID 102574055
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
1-(2-iodocyclopentyl)sulfonyl-4-methylbenzene
CID 12556444
(3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
CID 71734664
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 162402882) is (3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is Cc1ccc(S(=O)(=O)N2CC[C@@H]3C(I)CCC[C@@H]32)cc1.
What is the InChIKey of (3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is JTIHCHLTTPWEAP-LOWNFYCTSA-N. The full InChI is InChI=1S/C15H20INO2S/c1-11-5-7-12(8-6-11)20(18,19)17-10-9-13-14(16)3-2-4-15(13)17/h5-8,13-15H,2-4,9-10H2,1H3/t13-,14?,15+/m1/s1.
What are the key properties of (3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
(3aS,7aS)-4-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 (3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 162402882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).