1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine

C14H20BrNO3S — CID 83218669

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H20BrNO3S/c1-4-11-6-5-10(2)16(11)20(17,18)12-7-8-14(19-3)13(15)9-12/h7-11H,4-6H2,1-3H3
InChIKeyMFZKUMWGYGVFOS-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.41
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine

1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine (PubChem CID 83218669) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine
PubChem CID83218669
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H20BrNO3S/c1-4-11-6-5-10(2)16(11)20(17,18)12-7-8-14(19-3)13(15)9-12/h7-11H,4-6H2,1-3H3
InChIKeyMFZKUMWGYGVFOS-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methoxyphenyl]methanamine
CID 83220075
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine
CID 83218804
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,4-dimethylpiperidine
CID 62330241
1-(2,5-dibromo-4-methylphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine
CID 83220667
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-[3-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylphenyl]ethanamine
CID 83220488
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600524
2-ethyl-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidine
CID 83228170
2-bromo-4-(cyclobutylmethylsulfonyl)-1-methoxybenzene
CID 170744006
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 102920588

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine (CID 83218669) is 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine is CCC1CCC(C)N1S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine?
The InChIKey is MFZKUMWGYGVFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-4-11-6-5-10(2)16(11)20(17,18)12-7-8-14(19-3)13(15)9-12/h7-11H,4-6H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine?
1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine has a molecular weight of 362.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine is sourced from PubChem (CID 83218669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).