4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide

C13H18BrClN2O3S — CID 80974274

IUPAC4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
SMILESCCN(CCCNC(=O)c1ccc(Br)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C13H18BrClN2O3S/c1-3-17(21(2,19)20)8-4-7-16-13(18)10-5-6-11(14)12(15)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyPPGGUCCMUDHXIF-UHFFFAOYSA-N
MW397.72 g/mol
LogP2.50
Rot. Bonds7

About 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide

4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide (PubChem CID 80974274) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
PubChem CID80974274
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
SMILESCCN(CCCNC(=O)c1ccc(Br)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C13H18BrClN2O3S/c1-3-17(21(2,19)20)8-4-7-16-13(18)10-5-6-11(14)12(15)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyPPGGUCCMUDHXIF-UHFFFAOYSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.72
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide
CID 80972971
3,4-dichloro-N-[2-[methylsulfonyl(pentyl)amino]ethyl]benzamide
CID 113068313
3-amino-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-fluorobenzamide
CID 61139821
4-bromo-3-chloro-N-[2-(dimethylsulfamoyl)ethyl]benzamide
CID 114175557
N-(4-aminobutyl)-4-bromo-3-chlorobenzamide
CID 81290247
4-bromo-N-(4-bromopentyl)-3-chlorobenzamide
CID 106130615
N-[3-[ethyl(methylsulfonyl)amino]propyl]-6-fluoropyridine-3-carboxamide
CID 63977817
4-bromo-3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 80965947
4-bromo-N-[2-[methylsulfonyl(propyl)amino]ethyl]benzamide
CID 113064845
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
CID 60552295
6-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]pyridazine-3-carboxamide
CID 61053648
3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]pyridine-4-carboxamide
CID 66484906

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide?
The IUPAC name of 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide (CID 80974274) is 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide is CCN(CCCNC(=O)c1ccc(Br)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide?
The InChIKey is PPGGUCCMUDHXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S/c1-3-17(21(2,19)20)8-4-7-16-13(18)10-5-6-11(14)12(15)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18).
What are the key properties of 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide?
4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide has a molecular weight of 397.72 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide is sourced from PubChem (CID 80974274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).