5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide

C13H15BrN2O4S — CID 82859710

IUPAC5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2ccc(Br)c(OC)c2)o1
InChIInChI=1S/C13H15BrN2O4S/c1-15-21(17,18)13-6-4-10(20-13)8-16-9-3-5-11(14)12(7-9)19-2/h3-7,15-16H,8H2,1-2H3
InChIKeyFKZZQBVFXJWNRP-UHFFFAOYSA-N
MW375.24 g/mol
LogP2.57
Rot. Bonds6

About 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide

5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide (PubChem CID 82859710) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide
PubChem CID82859710
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2ccc(Br)c(OC)c2)o1
InChIInChI=1S/C13H15BrN2O4S/c1-15-21(17,18)13-6-4-10(20-13)8-16-9-3-5-11(14)12(7-9)19-2/h3-7,15-16H,8H2,1-2H3
InChIKeyFKZZQBVFXJWNRP-UHFFFAOYSA-N
XLogP2.57
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide?
The IUPAC name of 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide (CID 82859710) is 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide.
What is the SMILES notation for 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide?
The canonical SMILES for 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide is CNS(=O)(=O)c1ccc(CNc2ccc(Br)c(OC)c2)o1.
What is the InChIKey of 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide?
The InChIKey is FKZZQBVFXJWNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-15-21(17,18)13-6-4-10(20-13)8-16-9-3-5-11(14)12(7-9)19-2/h3-7,15-16H,8H2,1-2H3.
What are the key properties of 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide?
5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide has a molecular weight of 375.24 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methoxyanilino)methyl]-N-methylfuran-2-sulfonamide is sourced from PubChem (CID 82859710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).