1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C13H16BrNO4S — CID 63720865

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)C(C(=O)O)C2)ccc1Br
InChIInChI=1S/C13H16BrNO4S/c1-8-5-10(3-4-12(8)14)20(18,19)15-6-9(2)11(7-15)13(16)17/h3-5,9,11H,6-7H2,1-2H3,(H,16,17)
InChIKeyPWIFBCSWFPWRKH-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.10
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720865) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720865
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)C(C(=O)O)C2)ccc1Br
InChIInChI=1S/C13H16BrNO4S/c1-8-5-10(3-4-12(8)14)20(18,19)15-6-9(2)11(7-15)13(16)17/h3-5,9,11H,6-7H2,1-2H3,(H,16,17)
InChIKeyPWIFBCSWFPWRKH-UHFFFAOYSA-N
XLogP2.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103834
3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369738
(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103977
1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 166178395
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
(2R,4R)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000929
(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291241
(3S,4S)-1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103880
4-(4-bromo-3-methylphenyl)sulfonyl-2-methylthiomorpholine
CID 113231761
(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103777
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 114594701

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 63720865) is 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is Cc1cc(S(=O)(=O)N2CC(C)C(C(=O)O)C2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PWIFBCSWFPWRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-5-10(3-4-12(8)14)20(18,19)15-6-9(2)11(7-15)13(16)17/h3-5,9,11H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).