3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide

C9H10BrClFNO2S — CID 162728193

IUPAC3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide
SMILESCc1c(Cl)cc(Br)c(F)c1S(=O)(=O)N(C)C
InChIInChI=1S/C9H10BrClFNO2S/c1-5-7(11)4-6(10)8(12)9(5)16(14,15)13(2)3/h4H,1-3H3
InChIKeyDHKPICKNUBZJNC-UHFFFAOYSA-N
MW330.61 g/mol
LogP2.80
Rot. Bonds2

About 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide

3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide (PubChem CID 162728193) has the molecular formula C9H10BrClFNO2S and a molecular weight of 330.61 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide
PubChem CID162728193
Molecular FormulaC9H10BrClFNO2S
Molecular Weight330.61 g/mol
Exact Mass328.93
IUPAC Name3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide
SMILESCc1c(Cl)cc(Br)c(F)c1S(=O)(=O)N(C)C
InChIInChI=1S/C9H10BrClFNO2S/c1-5-7(11)4-6(10)8(12)9(5)16(14,15)13(2)3/h4H,1-3H3
InChIKeyDHKPICKNUBZJNC-UHFFFAOYSA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride
CID 162727820
5-Bromo-3-chloro-2-methylbenzenesulfonamide
CID 131415088
5-Bromo-3-chloro-2-methylbenzenesulfonyl chloride
CID 171001977

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide (CID 162728193) is 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide is Cc1c(Cl)cc(Br)c(F)c1S(=O)(=O)N(C)C.
What is the InChIKey of 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide?
The InChIKey is DHKPICKNUBZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFNO2S/c1-5-7(11)4-6(10)8(12)9(5)16(14,15)13(2)3/h4H,1-3H3.
What are the key properties of 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide?
3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide has a molecular weight of 330.61 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-fluoro-N,N,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 162728193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).