N-benzyl-4-bromo-3-methoxybenzenesulfonamide

C14H14BrNO3S — CID 2221948

IUPACN-benzyl-4-bromo-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1Br
InChIInChI=1S/C14H14BrNO3S/c1-19-14-9-12(7-8-13(14)15)20(17,18)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
InChIKeyDLYHEDFWZAMFAO-UHFFFAOYSA-N
MW356.24 g/mol
LogP2.94
Rot. Bonds5

About N-benzyl-4-bromo-3-methoxybenzenesulfonamide

N-benzyl-4-bromo-3-methoxybenzenesulfonamide (PubChem CID 2221948) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is N-benzyl-4-bromo-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-3-methoxybenzenesulfonamide
PubChem CID2221948
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC NameN-benzyl-4-bromo-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCc2ccccc2)ccc1Br
InChIInChI=1S/C14H14BrNO3S/c1-19-14-9-12(7-8-13(14)15)20(17,18)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
InChIKeyDLYHEDFWZAMFAO-UHFFFAOYSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methoxybenzyl)benzenesulfonamide
CID 854251
4-bromo-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1092303
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
N-benzyl-4-fluoro-3-methoxybenzenesulfonamide
CID 700246
N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 1258225
1-Benzyl-4-[(4-bromo-3-ethoxyphenyl)sulfonyl]piperazine
CID 2235773
N-benzyl-5-bromo-2-methoxybenzenesulfonamide
CID 1073736
N-benzyl-3-bromo-4-methoxybenzenesulfonamide
CID 1120507
4-bromo-N-(4-methoxybenzyl)benzenesulfonamide
CID 986643
N-benzyl-4-bromo-3-ethoxybenzenesulfonamide
CID 2239292
2-bromo-4-fluoro-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 46902208
4-bromo-N-ethyl-3-methoxybenzenesulfonamide
CID 850060

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-3-methoxybenzenesulfonamide?
The IUPAC name of N-benzyl-4-bromo-3-methoxybenzenesulfonamide (CID 2221948) is N-benzyl-4-bromo-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-bromo-3-methoxybenzenesulfonamide?
The canonical SMILES for N-benzyl-4-bromo-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCc2ccccc2)ccc1Br.
What is the InChIKey of N-benzyl-4-bromo-3-methoxybenzenesulfonamide?
The InChIKey is DLYHEDFWZAMFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-19-14-9-12(7-8-13(14)15)20(17,18)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3.
What are the key properties of N-benzyl-4-bromo-3-methoxybenzenesulfonamide?
N-benzyl-4-bromo-3-methoxybenzenesulfonamide has a molecular weight of 356.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-3-methoxybenzenesulfonamide is sourced from PubChem (CID 2221948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).