4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile

C15H13BrN2O2S — CID 79497590

IUPAC4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCNc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN2O2S/c16-13-3-5-14(6-4-13)18-9-10-21(19,20)15-7-1-12(11-17)2-8-15/h1-8,18H,9-10H2
InChIKeyLFPVFDBPPMWTSC-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.21
Rot. Bonds5

About 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile

4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile (PubChem CID 79497590) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile
PubChem CID79497590
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCNc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN2O2S/c16-13-3-5-14(6-4-13)18-9-10-21(19,20)15-7-1-12(11-17)2-8-15/h1-8,18H,9-10H2
InChIKeyLFPVFDBPPMWTSC-UHFFFAOYSA-N
XLogP3.21
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile (CID 79497590) is 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCNc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile?
The InChIKey is LFPVFDBPPMWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c16-13-3-5-14(6-4-13)18-9-10-21(19,20)15-7-1-12(11-17)2-8-15/h1-8,18H,9-10H2.
What are the key properties of 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile?
4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile has a molecular weight of 365.25 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79497590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).