1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine

C14H20BrNO2S — CID 113418445

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCC(C(C)C)C1
InChIInChI=1S/C14H20BrNO2S/c1-10(2)12-6-7-16(9-12)19(17,18)14-8-13(15)5-4-11(14)3/h4-5,8,10,12H,6-7,9H2,1-3H3
InChIKeyFENCOOAUFQAFOZ-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.42
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine

1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine (PubChem CID 113418445) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
PubChem CID113418445
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCC(C(C)C)C1
InChIInChI=1S/C14H20BrNO2S/c1-10(2)12-6-7-16(9-12)19(17,18)14-8-13(15)5-4-11(14)3/h4-5,8,10,12H,6-7,9H2,1-3H3
InChIKeyFENCOOAUFQAFOZ-UHFFFAOYSA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681732
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
CID 104512374
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113254437
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650834
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998508
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine (CID 113418445) is 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine is Cc1ccc(Br)cc1S(=O)(=O)N1CCC(C(C)C)C1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine?
The InChIKey is FENCOOAUFQAFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-10(2)12-6-7-16(9-12)19(17,18)14-8-13(15)5-4-11(14)3/h4-5,8,10,12H,6-7,9H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine?
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine has a molecular weight of 346.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 113418445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).