3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

C14H19ClN4O2S — CID 51115598

IUPAC3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C14H19ClN4O2S/c1-18-6-8-19(9-7-18)5-4-17-22(20,21)13-3-2-12(11-16)14(15)10-13/h2-3,10,17H,4-9H2,1H3
InChIKeyBRUOMBRWHVQWNG-UHFFFAOYSA-N
MW342.85 g/mol
LogP0.74
Rot. Bonds5

About 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 51115598) has the molecular formula C14H19ClN4O2S and a molecular weight of 342.85 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID51115598
Molecular FormulaC14H19ClN4O2S
Molecular Weight342.85 g/mol
Exact Mass342.09
IUPAC Name3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C14H19ClN4O2S/c1-18-6-8-19(9-7-18)5-4-17-22(20,21)13-3-2-12(11-16)14(15)10-13/h2-3,10,17H,4-9H2,1H3
InChIKeyBRUOMBRWHVQWNG-UHFFFAOYSA-N
XLogP0.74
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924809
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
3-chloro-4-cyano-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693945
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628680
3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972674
3-chloro-4-cyano-N-(2-cyclobutylethyl)benzenesulfonamide
CID 115690473
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 51115598) is 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is CN1CCN(CCNS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is BRUOMBRWHVQWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2S/c1-18-6-8-19(9-7-18)5-4-17-22(20,21)13-3-2-12(11-16)14(15)10-13/h2-3,10,17H,4-9H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 342.85 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 51115598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).