3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide

C17H20BrN3O3S — CID 86932912

IUPAC3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)NNc2ccccc2)c1
InChIInChI=1S/C17H20BrN3O3S/c1-3-21(4-2)25(23,24)14-10-11-16(18)15(12-14)17(22)20-19-13-8-6-5-7-9-13/h5-12,19H,3-4H2,1-2H3,(H,20,22)
InChIKeyLGSWCVWBLKCFDJ-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.24
Rot. Bonds7

About 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide

3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide (PubChem CID 86932912) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide
PubChem CID86932912
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)NNc2ccccc2)c1
InChIInChI=1S/C17H20BrN3O3S/c1-3-21(4-2)25(23,24)14-10-11-16(18)15(12-14)17(22)20-19-13-8-6-5-7-9-13/h5-12,19H,3-4H2,1-2H3,(H,20,22)
InChIKeyLGSWCVWBLKCFDJ-UHFFFAOYSA-N
XLogP3.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(diethylsulfamoyl)benzoate
CID 3668554
N-(2-amino-2-oxoethyl)-2-bromo-5-(diethylsulfamoyl)benzamide
CID 9296732
2-bromo-N-(2-tert-butylphenyl)-5-(diethylsulfamoyl)benzamide
CID 26515577
2-bromo-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 1303320
2-bromo-N-cyclopentyl-5-(diethylsulfamoyl)benzamide
CID 9214228
N-benzyl-2-bromo-5-(diethylsulfamoyl)-N-propan-2-ylbenzamide
CID 30099721
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
5-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-2-bromobenzoic acid
CID 103101599
5-(diethylsulfamoyl)-2-methoxy-N-phenylbenzamide
CID 19257737
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63954323
2-bromo-5-(diethylsulfamoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 43006202

Frequently Asked Questions

What is the IUPAC name of 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide (CID 86932912) is 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)NNc2ccccc2)c1.
What is the InChIKey of 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide?
The InChIKey is LGSWCVWBLKCFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-3-21(4-2)25(23,24)14-10-11-16(18)15(12-14)17(22)20-19-13-8-6-5-7-9-13/h5-12,19H,3-4H2,1-2H3,(H,20,22).
What are the key properties of 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide?
3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide has a molecular weight of 426.34 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinocarbamoyl)-4-bromo-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 86932912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).