3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide

C15H13BrN2O2S — CID 55681636

IUPAC3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(Br)c1)c1ccc(C#N)cc1
InChIInChI=1S/C15H13BrN2O2S/c1-11(13-7-5-12(10-17)6-8-13)18-21(19,20)15-4-2-3-14(16)9-15/h2-9,11,18H,1H3
InChIKeyURZJRISXZWXSDC-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.36
Rot. Bonds4

About 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide

3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide (PubChem CID 55681636) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
PubChem CID55681636
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(Br)c1)c1ccc(C#N)cc1
InChIInChI=1S/C15H13BrN2O2S/c1-11(13-7-5-12(10-17)6-8-13)18-21(19,20)15-4-2-3-14(16)9-15/h2-9,11,18H,1H3
InChIKeyURZJRISXZWXSDC-UHFFFAOYSA-N
XLogP3.36
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125318
3-bromo-N-[1-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 60639559
3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 47013218
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
4-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125319
3-bromo-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 47111104
3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62648307
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-bromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-sulfonamide
CID 61073929
N-[(4-cyanophenyl)methyl]-3-(1-phenylethylsulfamoyl)benzamide
CID 78852030
2-chloro-5-cyano-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 104918937
3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 42999070

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide (CID 55681636) is 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cccc(Br)c1)c1ccc(C#N)cc1.
What is the InChIKey of 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide?
The InChIKey is URZJRISXZWXSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-11(13-7-5-12(10-17)6-8-13)18-21(19,20)15-4-2-3-14(16)9-15/h2-9,11,18H,1H3.
What are the key properties of 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide?
3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide has a molecular weight of 365.25 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 55681636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).