1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

C15H19Cl2NO2S — CID 107091103

IUPAC1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(c1ccc(CCl)c(Cl)c1)N1CCC2CCCCC21
InChIInChI=1S/C15H19Cl2NO2S/c16-10-12-5-6-13(9-14(12)17)21(19,20)18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8,10H2
InChIKeyMLYKXFULILSZGT-UHFFFAOYSA-N
MW348.30 g/mol
LogP4.03
Rot. Bonds3

About 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 107091103) has the molecular formula C15H19Cl2NO2S and a molecular weight of 348.30 g/mol. Its IUPAC name is 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID107091103
Molecular FormulaC15H19Cl2NO2S
Molecular Weight348.30 g/mol
Exact Mass347.05
IUPAC Name1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(c1ccc(CCl)c(Cl)c1)N1CCC2CCCCC21
InChIInChI=1S/C15H19Cl2NO2S/c16-10-12-5-6-13(9-14(12)17)21(19,20)18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8,10H2
InChIKeyMLYKXFULILSZGT-UHFFFAOYSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 115329975
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
CID 107091042
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82753035
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 107091043
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenol
CID 82751077
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 107091117
2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine
CID 82752347
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114064368

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 107091103) is 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is O=S(=O)(c1ccc(CCl)c(Cl)c1)N1CCC2CCCCC21.
What is the InChIKey of 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is MLYKXFULILSZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2S/c16-10-12-5-6-13(9-14(12)17)21(19,20)18-8-7-11-3-1-2-4-15(11)18/h5-6,9,11,15H,1-4,7-8,10H2.
What are the key properties of 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 348.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 107091103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).