4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide

C12H19BrN2O2S — CID 4879851

IUPAC4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H19BrN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyJIQRHCKFWQNGHD-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.07
Rot. Bonds7

About 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide

4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide (PubChem CID 4879851) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
PubChem CID4879851
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H19BrN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyJIQRHCKFWQNGHD-UHFFFAOYSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide (CID 4879851) is 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide is CCN(CC)CCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide?
The InChIKey is JIQRHCKFWQNGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3.
What are the key properties of 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide?
4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 4879851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).