3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

C13H14BrNO3S2 — CID 2452690

IUPAC3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cccs2)cc1Br
InChIInChI=1S/C13H14BrNO3S2/c1-15(9-10-4-3-7-19-10)20(16,17)11-5-6-13(18-2)12(14)8-11/h3-8H,9H2,1-2H3
InChIKeyOZZLEJLWCJPKHL-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.34
Rot. Bonds5

About 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 2452690) has the molecular formula C13H14BrNO3S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID2452690
Molecular FormulaC13H14BrNO3S2
Molecular Weight376.30 g/mol
Exact Mass374.96
IUPAC Name3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cccs2)cc1Br
InChIInChI=1S/C13H14BrNO3S2/c1-15(9-10-4-3-7-19-10)20(16,17)11-5-6-13(18-2)12(14)8-11/h3-8H,9H2,1-2H3
InChIKeyOZZLEJLWCJPKHL-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 2452690) is 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2cccs2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is OZZLEJLWCJPKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S2/c1-15(9-10-4-3-7-19-10)20(16,17)11-5-6-13(18-2)12(14)8-11/h3-8H,9H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 376.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2452690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).