4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide

C17H26N4O4S2 — CID 4122234

IUPAC4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C17H26N4O4S2/c1-3-20(4-2)26(22,23)16-6-8-17(9-7-16)27(24,25)21-14-12-19(13-15-21)11-5-10-18/h6-9H,3-5,11-15H2,1-2H3
InChIKeyAJPORBYCNVXDIJ-UHFFFAOYSA-N
MW414.55 g/mol
LogP0.94
Rot. Bonds8

About 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide

4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide (PubChem CID 4122234) has the molecular formula C17H26N4O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
PubChem CID4122234
Molecular FormulaC17H26N4O4S2
Molecular Weight414.55 g/mol
Exact Mass414.14
IUPAC Name4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C17H26N4O4S2/c1-3-20(4-2)26(22,23)16-6-8-17(9-7-16)27(24,25)21-14-12-19(13-15-21)11-5-10-18/h6-9H,3-5,11-15H2,1-2H3
InChIKeyAJPORBYCNVXDIJ-UHFFFAOYSA-N
XLogP0.94
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide (CID 4122234) is 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The InChIKey is AJPORBYCNVXDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S2/c1-3-20(4-2)26(22,23)16-6-8-17(9-7-16)27(24,25)21-14-12-19(13-15-21)11-5-10-18/h6-9H,3-5,11-15H2,1-2H3.
What are the key properties of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide has a molecular weight of 414.55 g/mol, XLogP of 0.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 4122234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).