5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide

C12H18BrNO3S — CID 2980821

IUPAC5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(Br)c(C)cc1OC
InChIInChI=1S/C12H18BrNO3S/c1-5-14(6-2)18(15,16)12-8-10(13)9(3)7-11(12)17-4/h7-8H,5-6H2,1-4H3
InChIKeyVUDJVHZGAAAGGD-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.80
Rot. Bonds5

About 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide

5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide (PubChem CID 2980821) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide
PubChem CID2980821
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(Br)c(C)cc1OC
InChIInChI=1S/C12H18BrNO3S/c1-5-14(6-2)18(15,16)12-8-10(13)9(3)7-11(12)17-4/h7-8H,5-6H2,1-4H3
InChIKeyVUDJVHZGAAAGGD-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide (CID 2980821) is 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(Br)c(C)cc1OC.
What is the InChIKey of 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide?
The InChIKey is VUDJVHZGAAAGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-5-14(6-2)18(15,16)12-8-10(13)9(3)7-11(12)17-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide?
5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 2980821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).