2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide

C9H11BrClNO2S — CID 50876698

IUPAC2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)N(C)C)cc1Cl
InChIInChI=1S/C9H11BrClNO2S/c1-6-4-7(10)9(5-8(6)11)15(13,14)12(2)3/h4-5H,1-3H3
InChIKeyINFUPKAYPZLLAH-UHFFFAOYSA-N
MW312.62 g/mol
LogP2.66
Rot. Bonds2

About 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide

2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide (PubChem CID 50876698) has the molecular formula C9H11BrClNO2S and a molecular weight of 312.62 g/mol. Its IUPAC name is 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide
PubChem CID50876698
Molecular FormulaC9H11BrClNO2S
Molecular Weight312.62 g/mol
Exact Mass310.94
IUPAC Name2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)N(C)C)cc1Cl
InChIInChI=1S/C9H11BrClNO2S/c1-6-4-7(10)9(5-8(6)11)15(13,14)12(2)3/h4-5H,1-3H3
InChIKeyINFUPKAYPZLLAH-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide (CID 50876698) is 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)N(C)C)cc1Cl.
What is the InChIKey of 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide?
The InChIKey is INFUPKAYPZLLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2S/c1-6-4-7(10)9(5-8(6)11)15(13,14)12(2)3/h4-5H,1-3H3.
What are the key properties of 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide?
2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide has a molecular weight of 312.62 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N,N,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 50876698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).