N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide

C25H30N4O2S — CID 16806774

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H30N4O2S/c1-21-9-11-24(12-10-21)32(30,31)27-19-25(23-8-5-13-26-18-23)29-16-14-28(15-17-29)20-22-6-3-2-4-7-22/h2-13,18,25,27H,14-17,19-20H2,1H3
InChIKeyBQCRMBCYXRVEJR-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.23
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide (PubChem CID 16806774) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide
PubChem CID16806774
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H30N4O2S/c1-21-9-11-24(12-10-21)32(30,31)27-19-25(23-8-5-13-26-18-23)29-16-14-28(15-17-29)20-22-6-3-2-4-7-22/h2-13,18,25,27H,14-17,19-20H2,1H3
InChIKeyBQCRMBCYXRVEJR-UHFFFAOYSA-N
XLogP3.23
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide (CID 16806774) is N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide?
The InChIKey is BQCRMBCYXRVEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-21-9-11-24(12-10-21)32(30,31)27-19-25(23-8-5-13-26-18-23)29-16-14-28(15-17-29)20-22-6-3-2-4-7-22/h2-13,18,25,27H,14-17,19-20H2,1H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide has a molecular weight of 450.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 16806774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).