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

C10H13BrClFN2O2S — CID 103077166

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C10H13BrClFN2O2S/c1-5(2)15(3)18(16,17)7-4-6(12)8(11)10(14)9(7)13/h4-5H,14H2,1-3H3
InChIKeyDFXJACCRGLVRKA-UHFFFAOYSA-N
MW359.65 g/mol
LogP2.85
Rot. Bonds3

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

3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 103077166) has the molecular formula C10H13BrClFN2O2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID103077166
Molecular FormulaC10H13BrClFN2O2S
Molecular Weight359.65 g/mol
Exact Mass357.96
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C10H13BrClFN2O2S/c1-5(2)15(3)18(16,17)7-4-6(12)8(11)10(14)9(7)13/h4-5H,14H2,1-3H3
InChIKeyDFXJACCRGLVRKA-UHFFFAOYSA-N
XLogP2.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 52.85
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-pentan-2-ylbenzenesulfonamide
CID 103077303
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,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 103077363
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 103077310
3-amino-4-bromo-N-but-3-en-2-yl-5-chloro-2-fluorobenzenesulfonamide
CID 103077680
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103077609
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanamide
CID 103077289
3-amino-2-bromo-5-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 55152525
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 103077298
3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide
CID 103077439

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide (CID 103077166) is 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide is CC(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-propan-2-ylbenzenesulfonamide?
The InChIKey is DFXJACCRGLVRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClFN2O2S/c1-5(2)15(3)18(16,17)7-4-6(12)8(11)10(14)9(7)13/h4-5H,14H2,1-3H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 359.65 g/mol, XLogP of 2.85, 3 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-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 103077166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).