5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline

C13H19BrN2O2S — CID 114379047

IUPAC5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
SMILESCCC1CCCN1S(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H19BrN2O2S/c1-3-11-5-4-6-16(11)19(17,18)13-8-10(14)7-12(15)9(13)2/h7-8,11H,3-6,15H2,1-2H3
InChIKeyUOHDBXMURLEYOT-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.90
Rot. Bonds3

About 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline

5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline (PubChem CID 114379047) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline.

Molecular Properties

Compound Name5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
PubChem CID114379047
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
SMILESCCC1CCCN1S(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H19BrN2O2S/c1-3-11-5-4-6-16(11)19(17,18)13-8-10(14)7-12(15)9(13)2/h7-8,11H,3-6,15H2,1-2H3
InChIKeyUOHDBXMURLEYOT-UHFFFAOYSA-N
XLogP2.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157
2-bromo-5-chloro-3-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 62955663
3-bromo-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882786
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
CID 62886965
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
[(2R)-1-(2-amino-4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212246
[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212326
3-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882929
5-bromo-2-methyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 102882366
3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline
CID 80646546
4-(2-ethylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 79588507

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline?
The IUPAC name of 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline (CID 114379047) is 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline.
What is the SMILES notation for 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline?
The canonical SMILES for 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline is CCC1CCCN1S(=O)(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline?
The InChIKey is UOHDBXMURLEYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-3-11-5-4-6-16(11)19(17,18)13-8-10(14)7-12(15)9(13)2/h7-8,11H,3-6,15H2,1-2H3.
What are the key properties of 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline?
5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline has a molecular weight of 347.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline is sourced from PubChem (CID 114379047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).