2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide

C11H15Br2NO2S — CID 1070580

IUPAC2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(Br)cc(C)cc1Br
InChIInChI=1S/C11H15Br2NO2S/c1-4-14(5-2)17(15,16)11-9(12)6-8(3)7-10(11)13/h6-7H,4-5H2,1-3H3
InChIKeyBRJPSPQURRPJEA-UHFFFAOYSA-N
MW385.12 g/mol
LogP3.55
Rot. Bonds4

About 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide

2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide (PubChem CID 1070580) has the molecular formula C11H15Br2NO2S and a molecular weight of 385.12 g/mol. Its IUPAC name is 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide
PubChem CID1070580
Molecular FormulaC11H15Br2NO2S
Molecular Weight385.12 g/mol
Exact Mass382.92
IUPAC Name2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(Br)cc(C)cc1Br
InChIInChI=1S/C11H15Br2NO2S/c1-4-14(5-2)17(15,16)11-9(12)6-8(3)7-10(11)13/h6-7H,4-5H2,1-3H3
InChIKeyBRJPSPQURRPJEA-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.12
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide?
The IUPAC name of 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide (CID 1070580) is 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1c(Br)cc(C)cc1Br.
What is the InChIKey of 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide?
The InChIKey is BRJPSPQURRPJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO2S/c1-4-14(5-2)17(15,16)11-9(12)6-8(3)7-10(11)13/h6-7H,4-5H2,1-3H3.
What are the key properties of 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide?
2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide has a molecular weight of 385.12 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N,N-diethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 1070580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).