2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

C17H27Br2N3O2S — CID 60620794

IUPAC2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C17H27Br2N3O2S/c1-4-21-9-5-6-15(21)13-22(11-10-20(2)3)25(23,24)17-12-14(18)7-8-16(17)19/h7-8,12,15H,4-6,9-11,13H2,1-3H3
InChIKeySWZQYDWCWMEBQU-UHFFFAOYSA-N
MW497.30 g/mol
LogP3.25
Rot. Bonds8

About 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 60620794) has the molecular formula C17H27Br2N3O2S and a molecular weight of 497.30 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID60620794
Molecular FormulaC17H27Br2N3O2S
Molecular Weight497.30 g/mol
Exact Mass495.02
IUPAC Name2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C17H27Br2N3O2S/c1-4-21-9-5-6-15(21)13-22(11-10-20(2)3)25(23,24)17-12-14(18)7-8-16(17)19/h7-8,12,15H,4-6,9-11,13H2,1-3H3
InChIKeySWZQYDWCWMEBQU-UHFFFAOYSA-N
XLogP3.25
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620479
3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620769
N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 52506130
N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 52506128
3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 51132572
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 63700203
1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
CID 82966904
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide
CID 79319793
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723611
2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47350790
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79313037
1-(4-bromophenyl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propan-1-one
CID 79310497

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 60620794) is 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is CCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is SWZQYDWCWMEBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br2N3O2S/c1-4-21-9-5-6-15(21)13-22(11-10-20(2)3)25(23,24)17-12-14(18)7-8-16(17)19/h7-8,12,15H,4-6,9-11,13H2,1-3H3.
What are the key properties of 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 497.30 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 60620794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).