3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide

C13H20BrClN2O2S — CID 106612140

IUPAC3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide
SMILESCCN(CC)CC(C)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H20BrClN2O2S/c1-4-17(5-2)9-10(3)16-20(18,19)11-6-7-13(15)12(14)8-11/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyPKALXALXMJYMCV-UHFFFAOYSA-N
MW383.74 g/mol
LogP3.11
Rot. Bonds7

About 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide

3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide (PubChem CID 106612140) has the molecular formula C13H20BrClN2O2S and a molecular weight of 383.74 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide
PubChem CID106612140
Molecular FormulaC13H20BrClN2O2S
Molecular Weight383.74 g/mol
Exact Mass382.01
IUPAC Name3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide
SMILESCCN(CC)CC(C)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H20BrClN2O2S/c1-4-17(5-2)9-10(3)16-20(18,19)11-6-7-13(15)12(14)8-11/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyPKALXALXMJYMCV-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-chloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 106546351
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
3-bromo-4-chloro-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
CID 106546751
3-bromo-4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106545043
3-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-chlorobenzenesulfonamide
CID 106613118
2-amino-N-[1-(diethylamino)propan-2-yl]pyridine-4-sulfonamide
CID 62158649
3-bromo-4-chloro-N-(1-piperidin-1-ylpropan-2-yl)benzenesulfonamide
CID 106611588
3-bromo-N-butan-2-yl-4-methylbenzenesulfonamide
CID 67008794
(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
N-[1-(diethylamino)propan-2-yl]-2-(methylamino)pyridine-4-sulfonamide
CID 62158114
3-bromo-4-chloro-N-ethoxybenzenesulfonamide
CID 106605703
3-bromo-4-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 106546875

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide (CID 106612140) is 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide is CCN(CC)CC(C)NS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide?
The InChIKey is PKALXALXMJYMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2O2S/c1-4-17(5-2)9-10(3)16-20(18,19)11-6-7-13(15)12(14)8-11/h6-8,10,16H,4-5,9H2,1-3H3.
What are the key properties of 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide?
3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide has a molecular weight of 383.74 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[1-(diethylamino)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 106612140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).