1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine

C12H15BrClFN2O2S — CID 120712128

IUPAC1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1S(=O)(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H15BrClFN2O2S/c1-16-7-8-3-2-4-17(8)20(18,19)12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,2-4,7H2,1H3
InChIKeyGAVFTAFOFSWACT-UHFFFAOYSA-N
MW385.69 g/mol
LogP2.61
Rot. Bonds4

About 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine

1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 120712128) has the molecular formula C12H15BrClFN2O2S and a molecular weight of 385.69 g/mol. Its IUPAC name is 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
PubChem CID120712128
Molecular FormulaC12H15BrClFN2O2S
Molecular Weight385.69 g/mol
Exact Mass383.97
IUPAC Name1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1S(=O)(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H15BrClFN2O2S/c1-16-7-8-3-2-4-17(8)20(18,19)12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,2-4,7H2,1H3
InChIKeyGAVFTAFOFSWACT-UHFFFAOYSA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 119990918
1-[(2R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124687563
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990950
1-[1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991224
1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712180
1-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990956
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
1-[(2S)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574941
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 124685807
N-methyl-1-[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115316522

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine (CID 120712128) is 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine is CNCC1CCCN1S(=O)(=O)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is GAVFTAFOFSWACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O2S/c1-16-7-8-3-2-4-17(8)20(18,19)12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,2-4,7H2,1H3.
What are the key properties of 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine?
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 385.69 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 120712128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).