(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine

C11H15BrN2O4S2 — CID 129380794

IUPAC(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
SMILESCS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CC[C@H](N)C2)c1
InChIInChI=1S/C11H15BrN2O4S2/c1-19(15,16)9-2-3-10(12)11(6-9)20(17,18)14-5-4-8(13)7-14/h2-3,6,8H,4-5,7,13H2,1H3/t8-/m0/s1
InChIKeyILPVWWNBTMHOIK-QMMMGPOBSA-N
MW383.29 g/mol
LogP0.57
Rot. Bonds3

About (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine

(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine (PubChem CID 129380794) has the molecular formula C11H15BrN2O4S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
PubChem CID129380794
Molecular FormulaC11H15BrN2O4S2
Molecular Weight383.29 g/mol
Exact Mass381.97
IUPAC Name(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
SMILESCS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CC[C@H](N)C2)c1
InChIInChI=1S/C11H15BrN2O4S2/c1-19(15,16)9-2-3-10(12)11(6-9)20(17,18)14-5-4-8(13)7-14/h2-3,6,8H,4-5,7,13H2,1H3/t8-/m0/s1
InChIKeyILPVWWNBTMHOIK-QMMMGPOBSA-N
XLogP0.57
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 119971740
1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine
CID 120998706
1-(2-fluoro-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 43455224
1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120998796
1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 55030126
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
(3S)-1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993532
1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708379
(1S,2S,5R,6S)-3-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-azatricyclo[4.2.1.02,5]nonane
CID 124866039
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine (CID 129380794) is (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine is CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CC[C@H](N)C2)c1.
What is the InChIKey of (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine?
The InChIKey is ILPVWWNBTMHOIK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15BrN2O4S2/c1-19(15,16)9-2-3-10(12)11(6-9)20(17,18)14-5-4-8(13)7-14/h2-3,6,8H,4-5,7,13H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine?
(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine has a molecular weight of 383.29 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 129380794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).