5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide

C13H21BrFN3O2S — CID 103187460

IUPAC5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(C(C)CN(C)C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H21BrFN3O2S/c1-5-18(9(2)8-17(3)4)21(19,20)13-7-12(16)10(14)6-11(13)15/h6-7,9H,5,8,16H2,1-4H3
InChIKeyASTNQNBLVBRJSL-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.13
Rot. Bonds6

About 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide

5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide (PubChem CID 103187460) has the molecular formula C13H21BrFN3O2S and a molecular weight of 382.30 g/mol. Its IUPAC name is 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
PubChem CID103187460
Molecular FormulaC13H21BrFN3O2S
Molecular Weight382.30 g/mol
Exact Mass381.05
IUPAC Name5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(C(C)CN(C)C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H21BrFN3O2S/c1-5-18(9(2)8-17(3)4)21(19,20)13-7-12(16)10(14)6-11(13)15/h6-7,9H,5,8,16H2,1-4H3
InChIKeyASTNQNBLVBRJSL-UHFFFAOYSA-N
XLogP2.13
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide (CID 103187460) is 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide is CCN(C(C)CN(C)C)S(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide?
The InChIKey is ASTNQNBLVBRJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrFN3O2S/c1-5-18(9(2)8-17(3)4)21(19,20)13-7-12(16)10(14)6-11(13)15/h6-7,9H,5,8,16H2,1-4H3.
What are the key properties of 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide?
5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide has a molecular weight of 382.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103187460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).