2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

C17H28BrN3O2S — CID 60620479

IUPAC2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H28BrN3O2S/c1-4-20-11-7-8-15(20)14-21(13-12-19(2)3)24(22,23)17-10-6-5-9-16(17)18/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3
InChIKeyIDDBXAPBDJRKHM-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.49
Rot. Bonds8

About 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 60620479) has the molecular formula C17H28BrN3O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID60620479
Molecular FormulaC17H28BrN3O2S
Molecular Weight418.40 g/mol
Exact Mass417.11
IUPAC Name2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H28BrN3O2S/c1-4-20-11-7-8-15(20)14-21(13-12-19(2)3)24(22,23)17-10-6-5-9-16(17)18/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3
InChIKeyIDDBXAPBDJRKHM-UHFFFAOYSA-N
XLogP2.49
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620794
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
3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620769
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79313037
2-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 6734789
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79311862
2-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79308982
2-bromo-N-cyclopentyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 61216934
1-(2-bromophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylethane-1,2-diamine
CID 79304236
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-phenylpropane-1,3-diamine
CID 79313102

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 60620479) is 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is CCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is IDDBXAPBDJRKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O2S/c1-4-20-11-7-8-15(20)14-21(13-12-19(2)3)24(22,23)17-10-6-5-9-16(17)18/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3.
What are the key properties of 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 418.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 60620479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).