2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C19H28INO2S — CID 122396158

IUPAC2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCCC2(CI)CC2CCCCC2)cc1
InChIInChI=1S/C19H28INO2S/c1-16-8-10-18(11-9-16)24(22,23)21-13-5-12-19(21,15-20)14-17-6-3-2-4-7-17/h8-11,17H,2-7,12-15H2,1H3
InChIKeyKWBGLTPWODNMRQ-UHFFFAOYSA-N
MW461.41 g/mol
LogP4.92
Rot. Bonds5

About 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 122396158) has the molecular formula C19H28INO2S and a molecular weight of 461.41 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID122396158
Molecular FormulaC19H28INO2S
Molecular Weight461.41 g/mol
Exact Mass461.09
IUPAC Name2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCCC2(CI)CC2CCCCC2)cc1
InChIInChI=1S/C19H28INO2S/c1-16-8-10-18(11-9-16)24(22,23)21-13-5-12-19(21,15-20)14-17-6-3-2-4-7-17/h8-11,17H,2-7,12-15H2,1H3
InChIKeyKWBGLTPWODNMRQ-UHFFFAOYSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.92
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

(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene
CID 101421703
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(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
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
(1S,6R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carbaldehyde
CID 135009638
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 122396158) is 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCCC2(CI)CC2CCCCC2)cc1.
What is the InChIKey of 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is KWBGLTPWODNMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28INO2S/c1-16-8-10-18(11-9-16)24(22,23)21-13-5-12-19(21,15-20)14-17-6-3-2-4-7-17/h8-11,17H,2-7,12-15H2,1H3.
What are the key properties of 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 461.41 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 122396158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).