4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine

C18H27BrN2O5S2 — CID 47075553

IUPAC4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
SMILESCC1CN(CC2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)CC(C)O1
InChIInChI=1S/C18H27BrN2O5S2/c1-13-10-20(11-14(2)26-13)12-15-5-4-8-21(15)28(24,25)18-9-16(27(3,22)23)6-7-17(18)19/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3
InChIKeyXXZXAYPPVORBRQ-UHFFFAOYSA-N
MW495.46 g/mol
LogP2.11
Rot. Bonds5

About 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine

4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine (PubChem CID 47075553) has the molecular formula C18H27BrN2O5S2 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
PubChem CID47075553
Molecular FormulaC18H27BrN2O5S2
Molecular Weight495.46 g/mol
Exact Mass494.05
IUPAC Name4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
SMILESCC1CN(CC2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)CC(C)O1
InChIInChI=1S/C18H27BrN2O5S2/c1-13-10-20(11-14(2)26-13)12-15-5-4-8-21(15)28(24,25)18-9-16(27(3,22)23)6-7-17(18)19/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3
InChIKeyXXZXAYPPVORBRQ-UHFFFAOYSA-N
XLogP2.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 47813972
1-[4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 47813960
4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 47813924
2,6-dimethyl-4-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]morpholine
CID 47813945
(1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane
CID 124866039
[(2S)-1-(2-bromo-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124701057
(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 129380794
[(2R)-1-(5-amino-2-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212229
[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124688419
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine (CID 47075553) is 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine is CC1CN(CC2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)CC(C)O1.
What is the InChIKey of 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
The InChIKey is XXZXAYPPVORBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O5S2/c1-13-10-20(11-14(2)26-13)12-15-5-4-8-21(15)28(24,25)18-9-16(27(3,22)23)6-7-17(18)19/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3.
What are the key properties of 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine?
4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine has a molecular weight of 495.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 47075553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).