3-bromo-N,N,2-trimethylbenzenesulfonamide

C9H12BrNO2S — CID 162727630

IUPAC3-bromo-N,N,2-trimethylbenzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)N(C)C
InChIInChI=1S/C9H12BrNO2S/c1-7-8(10)5-4-6-9(7)14(12,13)11(2)3/h4-6H,1-3H3
InChIKeyFQFKTLOUTYBPQW-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.01
Rot. Bonds2

About 3-bromo-N,N,2-trimethylbenzenesulfonamide

3-bromo-N,N,2-trimethylbenzenesulfonamide (PubChem CID 162727630) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 3-bromo-N,N,2-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N,N,2-trimethylbenzenesulfonamide
PubChem CID162727630
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name3-bromo-N,N,2-trimethylbenzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)N(C)C
InChIInChI=1S/C9H12BrNO2S/c1-7-8(10)5-4-6-9(7)14(12,13)11(2)3/h4-6H,1-3H3
InChIKeyFQFKTLOUTYBPQW-UHFFFAOYSA-N
XLogP2.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N,2-trimethylbenzenesulfonamide?
The IUPAC name of 3-bromo-N,N,2-trimethylbenzenesulfonamide (CID 162727630) is 3-bromo-N,N,2-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N,N,2-trimethylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N,N,2-trimethylbenzenesulfonamide is Cc1c(Br)cccc1S(=O)(=O)N(C)C.
What is the InChIKey of 3-bromo-N,N,2-trimethylbenzenesulfonamide?
The InChIKey is FQFKTLOUTYBPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-7-8(10)5-4-6-9(7)14(12,13)11(2)3/h4-6H,1-3H3.
What are the key properties of 3-bromo-N,N,2-trimethylbenzenesulfonamide?
3-bromo-N,N,2-trimethylbenzenesulfonamide has a molecular weight of 278.17 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N,2-trimethylbenzenesulfonamide is sourced from PubChem (CID 162727630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).