3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide

C12H17BrClFN2O2S — CID 103077303

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O2S/c1-4-5-7(2)17(3)20(18,19)9-6-8(14)10(13)12(16)11(9)15/h6-7H,4-5,16H2,1-3H3
InChIKeyLTYYUVLFSBNFFK-UHFFFAOYSA-N
MW387.70 g/mol
LogP3.63
Rot. Bonds5

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

3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 103077303) has the molecular formula C12H17BrClFN2O2S and a molecular weight of 387.70 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID103077303
Molecular FormulaC12H17BrClFN2O2S
Molecular Weight387.70 g/mol
Exact Mass385.99
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O2S/c1-4-5-7(2)17(3)20(18,19)9-6-8(14)10(13)12(16)11(9)15/h6-7H,4-5,16H2,1-3H3
InChIKeyLTYYUVLFSBNFFK-UHFFFAOYSA-N
XLogP3.63
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.70
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-butan-2-yl-5-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 103077254
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 103077166
5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571746
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 103077625
3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide
CID 103077309
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103077609
3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 103077363
4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571742
5-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 65206521
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 103077310
5-amino-3-chloro-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 61112943
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81487750

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide (CID 103077303) is 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is LTYYUVLFSBNFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClFN2O2S/c1-4-5-7(2)17(3)20(18,19)9-6-8(14)10(13)12(16)11(9)15/h6-7H,4-5,16H2,1-3H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 387.70 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 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-methyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 103077303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).