2-bromo-N,N,4-trimethylbenzenesulfonamide

C9H12BrNO2S — CID 39999033

IUPAC2-bromo-N,N,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)c(Br)c1
InChIInChI=1S/C9H12BrNO2S/c1-7-4-5-9(8(10)6-7)14(12,13)11(2)3/h4-6H,1-3H3
InChIKeyYWBAWIMSGDDGTG-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.01
Rot. Bonds2

About 2-bromo-N,N,4-trimethylbenzenesulfonamide

2-bromo-N,N,4-trimethylbenzenesulfonamide (PubChem CID 39999033) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-bromo-N,N,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N,N,4-trimethylbenzenesulfonamide
PubChem CID39999033
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name2-bromo-N,N,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)c(Br)c1
InChIInChI=1S/C9H12BrNO2S/c1-7-4-5-9(8(10)6-7)14(12,13)11(2)3/h4-6H,1-3H3
InChIKeyYWBAWIMSGDDGTG-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 2-bromo-N,N,4-trimethylbenzenesulfonamide?
The IUPAC name of 2-bromo-N,N,4-trimethylbenzenesulfonamide (CID 39999033) is 2-bromo-N,N,4-trimethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N,N,4-trimethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N,N,4-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-N,N,4-trimethylbenzenesulfonamide?
The InChIKey is YWBAWIMSGDDGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-7-4-5-9(8(10)6-7)14(12,13)11(2)3/h4-6H,1-3H3.
What are the key properties of 2-bromo-N,N,4-trimethylbenzenesulfonamide?
2-bromo-N,N,4-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 2-bromo-N,N,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 39999033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).