4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

C13H19Br2N3O2S — CID 43257821

IUPAC4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C13H19Br2N3O2S/c1-2-18-5-3-4-10(18)8-17-21(19,20)13-11(14)6-9(16)7-12(13)15/h6-7,10,17H,2-5,8,16H2,1H3
InChIKeyHVWPXDSMLYLSMT-UHFFFAOYSA-N
MW441.19 g/mol
LogP2.56
Rot. Bonds5

About 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 43257821) has the molecular formula C13H19Br2N3O2S and a molecular weight of 441.19 g/mol. Its IUPAC name is 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID43257821
Molecular FormulaC13H19Br2N3O2S
Molecular Weight441.19 g/mol
Exact Mass438.96
IUPAC Name4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C13H19Br2N3O2S/c1-2-18-5-3-4-10(18)8-17-21(19,20)13-11(14)6-9(16)7-12(13)15/h6-7,10,17H,2-5,8,16H2,1H3
InChIKeyHVWPXDSMLYLSMT-UHFFFAOYSA-N
XLogP2.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dimethylbenzenesulfonamide
CID 43109838
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 8025540
3-amino-5-[(1-ethylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 60987259
5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79899490
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 58858762
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylpyrazole-4-sulfonamide
CID 60813192
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 113383127
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332097
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80744951
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylpyrazole-4-sulfonamide
CID 51080618
5-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]-2-methoxybenzamide
CID 146024625
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2574466

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 43257821) is 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is CCN1CCCC1CNS(=O)(=O)c1c(Br)cc(N)cc1Br.
What is the InChIKey of 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is HVWPXDSMLYLSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2N3O2S/c1-2-18-5-3-4-10(18)8-17-21(19,20)13-11(14)6-9(16)7-12(13)15/h6-7,10,17H,2-5,8,16H2,1H3.
What are the key properties of 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 441.19 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 43257821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).