N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide

C20H24N4O4S2 — CID 4117900

IUPACN-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESN#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C20H24N4O4S2/c21-11-4-12-23-13-15-24(16-14-23)30(27,28)20-9-7-19(8-10-20)29(25,26)22-17-18-5-2-1-3-6-18/h1-3,5-10,22H,4,12-17H2
InChIKeyLRTUDAVPANZQER-UHFFFAOYSA-N
MW448.57 g/mol
LogP1.39
Rot. Bonds8

About N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide

N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 4117900) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
PubChem CID4117900
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC NameN-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESN#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C20H24N4O4S2/c21-11-4-12-23-13-15-24(16-14-23)30(27,28)20-9-7-19(8-10-20)29(25,26)22-17-18-5-2-1-3-6-18/h1-3,5-10,22H,4,12-17H2
InChIKeyLRTUDAVPANZQER-UHFFFAOYSA-N
XLogP1.39
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide (CID 4117900) is N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide is N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1.
What is the InChIKey of N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is LRTUDAVPANZQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c21-11-4-12-23-13-15-24(16-14-23)30(27,28)20-9-7-19(8-10-20)29(25,26)22-17-18-5-2-1-3-6-18/h1-3,5-10,22H,4,12-17H2.
What are the key properties of N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 448.57 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 4117900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).