[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine

C13H19BrN2O3S — CID 119972110

IUPAC[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCCOc1ccc(S(=O)(=O)N2CCC(CN)C2)cc1Br
InChIInChI=1S/C13H19BrN2O3S/c1-2-19-13-4-3-11(7-12(13)14)20(17,18)16-6-5-10(8-15)9-16/h3-4,7,10H,2,5-6,8-9,15H2,1H3
InChIKeyNDXGLONDNMWNEF-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.82
Rot. Bonds5

About [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine

[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 119972110) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID119972110
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCCOc1ccc(S(=O)(=O)N2CCC(CN)C2)cc1Br
InChIInChI=1S/C13H19BrN2O3S/c1-2-19-13-4-3-11(7-12(13)14)20(17,18)16-6-5-10(8-15)9-16/h3-4,7,10H,2,5-6,8-9,15H2,1H3
InChIKeyNDXGLONDNMWNEF-UHFFFAOYSA-N
XLogP1.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 125118085
1-[1-(3-bromo-4-ethoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974938
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
CID 119961758
[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030896
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971933
[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972213
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
(1-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine (CID 119972110) is [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine is CCOc1ccc(S(=O)(=O)N2CCC(CN)C2)cc1Br.
What is the InChIKey of [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is NDXGLONDNMWNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-2-19-13-4-3-11(7-12(13)14)20(17,18)16-6-5-10(8-15)9-16/h3-4,7,10H,2,5-6,8-9,15H2,1H3.
What are the key properties of [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 363.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119972110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).