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

C22H28N4O2S — CID 2867697

IUPACN-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C22H28N4O2S/c1-19-8-10-21(11-9-19)29(27,28)24-18-22(20-6-3-2-4-7-20)26-16-14-25(15-17-26)13-5-12-23/h2-4,6-11,22,24H,5,13-18H2,1H3
InChIKeyVTWWIGDPWGVFRD-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.55
Rot. Bonds8

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

N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 2867697) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID2867697
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C22H28N4O2S/c1-19-8-10-21(11-9-19)29(27,28)24-18-22(20-6-3-2-4-7-20)26-16-14-25(15-17-26)13-5-12-23/h2-4,6-11,22,24H,5,13-18H2,1H3
InChIKeyVTWWIGDPWGVFRD-UHFFFAOYSA-N
XLogP2.55
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (CID 2867697) is N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is VTWWIGDPWGVFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-19-8-10-21(11-9-19)29(27,28)24-18-22(20-6-3-2-4-7-20)26-16-14-25(15-17-26)13-5-12-23/h2-4,6-11,22,24H,5,13-18H2,1H3.
What are the key properties of N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 412.56 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-cyanoethyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2867697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).