3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C17H17BrFN3O5S — CID 27226524

IUPAC3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)COc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H17BrFN3O5S/c1-22(2)28(25,26)13-5-3-4-11(8-13)17(24)21-20-16(23)10-27-15-7-6-12(18)9-14(15)19/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHACARBRLVVDNJW-UHFFFAOYSA-N
MW474.31 g/mol
LogP1.68
Rot. Bonds6

About 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 27226524) has the molecular formula C17H17BrFN3O5S and a molecular weight of 474.31 g/mol. Its IUPAC name is 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID27226524
Molecular FormulaC17H17BrFN3O5S
Molecular Weight474.31 g/mol
Exact Mass473.01
IUPAC Name3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)COc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H17BrFN3O5S/c1-22(2)28(25,26)13-5-3-4-11(8-13)17(24)21-20-16(23)10-27-15-7-6-12(18)9-14(15)19/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyHACARBRLVVDNJW-UHFFFAOYSA-N
XLogP1.68
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-(2,4-difluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 31896214
3-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 8880057
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 30476036
3-bromo-N'-[2-(4-bromo-2-methylphenoxy)acetyl]benzohydrazide
CID 54790769
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-hydroxybenzohydrazide
CID 27693652
N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 2709558
3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 32626849
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24639201
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
2-(2-bromo-4-fluorophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 4797677
N-(3-bromophenyl)-3-(dimethylsulfamoyl)benzamide
CID 2221562
N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 17438069

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 27226524) is 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)COc2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HACARBRLVVDNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O5S/c1-22(2)28(25,26)13-5-3-4-11(8-13)17(24)21-20-16(23)10-27-15-7-6-12(18)9-14(15)19/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 474.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 27226524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).