3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide

C15H14BrN3O2S — CID 133407160

IUPAC3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
SMILESCC(Nc1ccc(Br)cc1C#N)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H14BrN3O2S/c1-10(11-3-2-4-14(8-11)22(18,20)21)19-15-6-5-13(16)7-12(15)9-17/h2-8,10,19H,1H3,(H2,18,20,21)
InChIKeyHZZFPVIHVKBTHL-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.14
Rot. Bonds4

About 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide

3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide (PubChem CID 133407160) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
PubChem CID133407160
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
SMILESCC(Nc1ccc(Br)cc1C#N)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H14BrN3O2S/c1-10(11-3-2-4-14(8-11)22(18,20)21)19-15-6-5-13(16)7-12(15)9-17/h2-8,10,19H,1H3,(H2,18,20,21)
InChIKeyHZZFPVIHVKBTHL-UHFFFAOYSA-N
XLogP3.14
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
CID 114895108
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
CID 104716504
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide
CID 115992501
4-[1-(2-cyanoanilino)ethyl]benzenesulfonamide
CID 43227022
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
3-[1-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide
CID 133358707
5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile
CID 82703205
3-[1-(4-bromophenyl)ethylamino]benzenesulfonamide
CID 43102327
2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile
CID 62494887
3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide
CID 82692013

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide (CID 133407160) is 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide is CC(Nc1ccc(Br)cc1C#N)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide?
The InChIKey is HZZFPVIHVKBTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c1-10(11-3-2-4-14(8-11)22(18,20)21)19-15-6-5-13(16)7-12(15)9-17/h2-8,10,19H,1H3,(H2,18,20,21).
What are the key properties of 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide?
3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide has a molecular weight of 380.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 133407160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).