3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide

C13H19BrClFN2O2S — CID 103077309

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C13H19BrClFN2O2S/c1-3-4-5-6-8(2)18-21(19,20)10-7-9(15)11(14)13(17)12(10)16/h7-8,18H,3-6,17H2,1-2H3
InChIKeySXOYNVDGXSQYMX-UHFFFAOYSA-N
MW401.73 g/mol
LogP4.07
Rot. Bonds7

About 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide (PubChem CID 103077309) has the molecular formula C13H19BrClFN2O2S and a molecular weight of 401.73 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide
PubChem CID103077309
Molecular FormulaC13H19BrClFN2O2S
Molecular Weight401.73 g/mol
Exact Mass400.00
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C13H19BrClFN2O2S/c1-3-4-5-6-8(2)18-21(19,20)10-7-9(15)11(14)13(17)12(10)16/h7-8,18H,3-6,17H2,1-2H3
InChIKeySXOYNVDGXSQYMX-UHFFFAOYSA-N
XLogP4.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
3-amino-2,4-difluoro-N-octan-2-ylbenzenesulfonamide
CID 107343405
3-amino-4-bromo-N-but-3-en-2-yl-5-chloro-2-fluorobenzenesulfonamide
CID 103077680
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanamide
CID 103077289
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 103077303
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 103077310
2-amino-5-chloro-N-octan-2-ylbenzenesulfonamide
CID 63402410
4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide
CID 19684239
2-amino-5-bromo-N-heptan-2-ylpyridine-3-sulfonamide
CID 62153864
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
CID 115329836

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide (CID 103077309) is 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide is CCCCCC(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide?
The InChIKey is SXOYNVDGXSQYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClFN2O2S/c1-3-4-5-6-8(2)18-21(19,20)10-7-9(15)11(14)13(17)12(10)16/h7-8,18H,3-6,17H2,1-2H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide has a molecular weight of 401.73 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide is sourced from PubChem (CID 103077309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).