3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide

C11H15BrN2O3S — CID 113385211

IUPAC3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)CCBr)cc1
InChIInChI=1S/C11H15BrN2O3S/c1-2-18(16,17)14-10-5-3-9(4-6-10)13-11(15)7-8-12/h3-6,14H,2,7-8H2,1H3,(H,13,15)
InChIKeyNIYKTACOPXQGRU-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.17
Rot. Bonds6

About 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide

3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide (PubChem CID 113385211) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide
PubChem CID113385211
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)CCBr)cc1
InChIInChI=1S/C11H15BrN2O3S/c1-2-18(16,17)14-10-5-3-9(4-6-10)13-11(15)7-8-12/h3-6,14H,2,7-8H2,1H3,(H,13,15)
InChIKeyNIYKTACOPXQGRU-UHFFFAOYSA-N
XLogP2.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[4-(ethylsulfonylamino)phenyl]acetamide
CID 63679707
6-amino-N-[4-(ethylsulfonylamino)phenyl]hexanamide
CID 60944515
N-[4-(ethylsulfonylamino)phenyl]-2-(methylamino)acetamide
CID 54863090
3-bromo-N-[4-[[4-(3-bromopropanoylamino)phenyl]methyl]phenyl]propanamide
CID 139955588
2-[2-[4-(ethylsulfonylamino)anilino]-2-oxoethoxy]acetic acid
CID 61329012
2-(cyclopropylamino)-N-[4-(ethylsulfonylamino)phenyl]acetamide
CID 60945147
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
2-ethyl-N-[4-(ethylsulfonylamino)phenyl]butanamide
CID 47353320
4-bromo-N-[4-(ethylsulfonylamino)phenyl]benzamide
CID 47051930
2-chloro-N-[4-(ethylsulfonylamino)phenyl]propanamide
CID 54867179
N-[4-(ethylsulfonylamino)phenyl]-2-(2-methoxyethylamino)acetamide
CID 79272393
N-(4-acetylphenyl)ethanesulfonamide
CID 1219330

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide?
The IUPAC name of 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide (CID 113385211) is 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide.
What is the SMILES notation for 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide?
The canonical SMILES for 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide is CCS(=O)(=O)Nc1ccc(NC(=O)CCBr)cc1.
What is the InChIKey of 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide?
The InChIKey is NIYKTACOPXQGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-2-18(16,17)14-10-5-3-9(4-6-10)13-11(15)7-8-12/h3-6,14H,2,7-8H2,1H3,(H,13,15).
What are the key properties of 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide?
3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide has a molecular weight of 335.22 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide is sourced from PubChem (CID 113385211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).