2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide

C15H14BrF2NO4S — CID 2552383

IUPAC2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2c(F)cc(F)cc2Br)cc1OC
InChIInChI=1S/C15H14BrF2NO4S/c1-22-13-4-3-9(5-14(13)23-2)8-19-24(20,21)15-11(16)6-10(17)7-12(15)18/h3-7,19H,8H2,1-2H3
InChIKeySELPILUBJUAHAO-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.22
Rot. Bonds6

About 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide

2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide (PubChem CID 2552383) has the molecular formula C15H14BrF2NO4S and a molecular weight of 422.25 g/mol. Its IUPAC name is 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide
PubChem CID2552383
Molecular FormulaC15H14BrF2NO4S
Molecular Weight422.25 g/mol
Exact Mass420.98
IUPAC Name2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2c(F)cc(F)cc2Br)cc1OC
InChIInChI=1S/C15H14BrF2NO4S/c1-22-13-4-3-9(5-14(13)23-2)8-19-24(20,21)15-11(16)6-10(17)7-12(15)18/h3-7,19H,8H2,1-2H3
InChIKeySELPILUBJUAHAO-UHFFFAOYSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide (CID 2552383) is 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide is COc1ccc(CNS(=O)(=O)c2c(F)cc(F)cc2Br)cc1OC.
What is the InChIKey of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide?
The InChIKey is SELPILUBJUAHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO4S/c1-22-13-4-3-9(5-14(13)23-2)8-19-24(20,21)15-11(16)6-10(17)7-12(15)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide?
2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide has a molecular weight of 422.25 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 2552383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).