(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine

C12H16BrNO3S — CID 175298932

IUPAC(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine
SMILESCO[C@H]1CCCN1S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrNO3S/c1-9-8-10(5-6-11(9)13)18(15,16)14-7-3-4-12(14)17-2/h5-6,8,12H,3-4,7H2,1-2H3/t12-/m0/s1
InChIKeyYXUZFJQWPSLYQE-LBPRGKRZSA-N
MW334.24 g/mol
LogP2.51
Rot. Bonds3

About (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine

(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine (PubChem CID 175298932) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine.

Molecular Properties

Compound Name(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine
PubChem CID175298932
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine
SMILESCO[C@H]1CCCN1S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrNO3S/c1-9-8-10(5-6-11(9)13)18(15,16)14-7-3-4-12(14)17-2/h5-6,8,12H,3-4,7H2,1-2H3/t12-/m0/s1
InChIKeyYXUZFJQWPSLYQE-LBPRGKRZSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 138991943
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63254819
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
1-(4-bromo-3-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725401
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine
CID 107394304
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 114594701
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781
[1-(3-bromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988723
(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 2239887
(2R)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716815

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine?
The IUPAC name of (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine (CID 175298932) is (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine.
What is the SMILES notation for (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine?
The canonical SMILES for (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine is CO[C@H]1CCCN1S(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine?
The InChIKey is YXUZFJQWPSLYQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-9-8-10(5-6-11(9)13)18(15,16)14-7-3-4-12(14)17-2/h5-6,8,12H,3-4,7H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine?
(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine has a molecular weight of 334.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methoxypyrrolidine is sourced from PubChem (CID 175298932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).