3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide

C12H18BrClFN3O2S — CID 103077439

IUPAC3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide
SMILESCN(C)CCCCNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H18BrClFN3O2S/c1-18(2)6-4-3-5-17-21(19,20)9-7-8(14)10(13)12(16)11(9)15/h7,17H,3-6,16H2,1-2H3
InChIKeyQHOXIUJBKXULAZ-UHFFFAOYSA-N
MW402.72 g/mol
LogP2.44
Rot. Bonds7

About 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide

3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide (PubChem CID 103077439) has the molecular formula C12H18BrClFN3O2S and a molecular weight of 402.72 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide
PubChem CID103077439
Molecular FormulaC12H18BrClFN3O2S
Molecular Weight402.72 g/mol
Exact Mass401.00
IUPAC Name3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide
SMILESCN(C)CCCCNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H18BrClFN3O2S/c1-18(2)6-4-3-5-17-21(19,20)9-7-8(14)10(13)12(16)11(9)15/h7,17H,3-6,16H2,1-2H3
InChIKeyQHOXIUJBKXULAZ-UHFFFAOYSA-N
XLogP2.44
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353
5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide
CID 65020831
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
3-amino-4-bromo-5-chloro-2-fluoro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 103077740
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 103077682
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propylacetamide
CID 103077297
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 103077298
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391937
5-(aminomethyl)-2-bromo-N-[4-(dimethylamino)butyl]thiophene-3-sulfonamide
CID 106051850
2-amino-5-bromo-N-[4-(dimethylamino)butyl]pyridine-3-sulfonamide
CID 62156630

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide (CID 103077439) is 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide is CN(C)CCCCNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide?
The InChIKey is QHOXIUJBKXULAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClFN3O2S/c1-18(2)6-4-3-5-17-21(19,20)9-7-8(14)10(13)12(16)11(9)15/h7,17H,3-6,16H2,1-2H3.
What are the key properties of 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide?
3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide has a molecular weight of 402.72 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103077439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).