4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide

C21H25ClN4O2S — CID 2866329

IUPAC4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
SMILESN#CCCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1
InChIInChI=1S/C21H25ClN4O2S/c22-19-7-9-20(10-8-19)29(27,28)24-17-21(18-5-2-1-3-6-18)26-15-13-25(14-16-26)12-4-11-23/h1-3,5-10,21,24H,4,12-17H2
InChIKeyFHDVDIWXMYFFBW-UHFFFAOYSA-N
MW432.98 g/mol
LogP2.89
Rot. Bonds8

About 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide

4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide (PubChem CID 2866329) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
PubChem CID2866329
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
SMILESN#CCCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1
InChIInChI=1S/C21H25ClN4O2S/c22-19-7-9-20(10-8-19)29(27,28)24-17-21(18-5-2-1-3-6-18)26-15-13-25(14-16-26)12-4-11-23/h1-3,5-10,21,24H,4,12-17H2
InChIKeyFHDVDIWXMYFFBW-UHFFFAOYSA-N
XLogP2.89
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide (CID 2866329) is 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide is N#CCCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is FHDVDIWXMYFFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c22-19-7-9-20(10-8-19)29(27,28)24-17-21(18-5-2-1-3-6-18)26-15-13-25(14-16-26)12-4-11-23/h1-3,5-10,21,24H,4,12-17H2.
What are the key properties of 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 432.98 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 2866329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).