3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine

C18H21NO4S2 — CID 90584959

IUPAC3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1C
InChIInChI=1S/C18H21NO4S2/c1-14-8-9-17(12-15(14)2)25(22,23)19-11-10-18(13-19)24(20,21)16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyLMOVJYNDWRUUPM-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.54
Rot. Bonds4

About 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine

3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine (PubChem CID 90584959) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
PubChem CID90584959
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1C
InChIInChI=1S/C18H21NO4S2/c1-14-8-9-17(12-15(14)2)25(22,23)19-11-10-18(13-19)24(20,21)16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyLMOVJYNDWRUUPM-UHFFFAOYSA-N
XLogP2.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine
CID 90589474
(3R)-3-(benzenesulfonyl)-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 97354919
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
3-(4-chlorophenyl)sulfonyl-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90587901
3-(benzenesulfonyl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 90585024
4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
CID 80673573
1,3-bis[(4-chlorophenyl)sulfonyl]pyrrolidine
CID 90587928
1-(3,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984112
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
4-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 71808782

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine (CID 90584959) is 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cc1C.
What is the InChIKey of 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
The InChIKey is LMOVJYNDWRUUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-14-8-9-17(12-15(14)2)25(22,23)19-11-10-18(13-19)24(20,21)16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine has a molecular weight of 379.50 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 90584959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).