N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide

C21H27N3O3S — CID 3242181

IUPACN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-18-7-9-20(10-8-18)28(26,27)22-12-11-21(25)24-15-13-23(14-16-24)17-19-5-3-2-4-6-19/h2-10,22H,11-17H2,1H3
InChIKeyAUNPKXIFPZTBBO-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.01
Rot. Bonds7

About N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide

N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide (PubChem CID 3242181) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
PubChem CID3242181
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-18-7-9-20(10-8-18)28(26,27)22-12-11-21(25)24-15-13-23(14-16-24)17-19-5-3-2-4-6-19/h2-10,22H,11-17H2,1H3
InChIKeyAUNPKXIFPZTBBO-UHFFFAOYSA-N
XLogP2.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide (CID 3242181) is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The InChIKey is AUNPKXIFPZTBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-18-7-9-20(10-8-18)28(26,27)22-12-11-21(25)24-15-13-23(14-16-24)17-19-5-3-2-4-6-19/h2-10,22H,11-17H2,1H3.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide has a molecular weight of 401.53 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3242181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).