5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide

C13H21BrFN3O2S — CID 102990980

IUPAC5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H21BrFN3O2S/c1-4-18(7-5-6-17(2)3)21(19,20)13-9-12(16)10(14)8-11(13)15/h8-9H,4-7,16H2,1-3H3
InChIKeyJCJVCNMGXRWFLZ-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.13
Rot. Bonds7

About 5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide

5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide (PubChem CID 102990980) has the molecular formula C13H21BrFN3O2S and a molecular weight of 382.30 g/mol. Its IUPAC name is 5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
PubChem CID102990980
Molecular FormulaC13H21BrFN3O2S
Molecular Weight382.30 g/mol
Exact Mass381.05
IUPAC Name5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H21BrFN3O2S/c1-4-18(7-5-6-17(2)3)21(19,20)13-9-12(16)10(14)8-11(13)15/h8-9H,4-7,16H2,1-3H3
InChIKeyJCJVCNMGXRWFLZ-UHFFFAOYSA-N
XLogP2.13
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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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Related Compounds

4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116530121
3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102991016
2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102991009
5-amino-4-bromo-N-ethyl-2-fluoro-N-(furan-2-ylmethyl)benzenesulfonamide
CID 116529898
5-amino-N,N-diethyl-2,4-difluorobenzenesulfonamide
CID 29269932
2-[(5-amino-2-fluoro-4-methylphenyl)sulfonyl-ethylamino]acetamide
CID 103101048
5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 116529864
2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 116529654
5-amino-N,N-dibutyl-2,4-difluorobenzenesulfonamide
CID 28982353
5-amino-2-bromo-N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79381757
2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102990961

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide (CID 102990980) is 5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide is CCN(CCCN(C)C)S(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide?
The InChIKey is JCJVCNMGXRWFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrFN3O2S/c1-4-18(7-5-6-17(2)3)21(19,20)13-9-12(16)10(14)8-11(13)15/h8-9H,4-7,16H2,1-3H3.
What are the key properties of 5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide?
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide has a molecular weight of 382.30 g/mol, XLogP of 2.13, 7 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-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 102990980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).