N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride

C22H30ClN3O3S — CID 3087552

IUPACN-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCCN2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C22H29N3O3S.ClH/c1-19(26)23-21-8-10-22(11-9-21)29(27,28)17-5-12-24-13-15-25(16-14-24)18-20-6-3-2-4-7-20;/h2-4,6-11H,5,12-18H2,1H3,(H,23,26);1H
InChIKeyUYCCXHZRLDSTCN-UHFFFAOYSA-N
MW452.02 g/mol
LogP3.05
Rot. Bonds8

About N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride

N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride (PubChem CID 3087552) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride
PubChem CID3087552
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC NameN-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCCN2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C22H29N3O3S.ClH/c1-19(26)23-21-8-10-22(11-9-21)29(27,28)17-5-12-24-13-15-25(16-14-24)18-20-6-3-2-4-7-20;/h2-4,6-11H,5,12-18H2,1H3,(H,23,26);1H
InChIKeyUYCCXHZRLDSTCN-UHFFFAOYSA-N
XLogP3.05
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride (CID 3087552) is N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(S(=O)(=O)CCCN2CCN(Cc3ccccc3)CC2)cc1.Cl.
What is the InChIKey of N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride?
The InChIKey is UYCCXHZRLDSTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S.ClH/c1-19(26)23-21-8-10-22(11-9-21)29(27,28)17-5-12-24-13-15-25(16-14-24)18-20-6-3-2-4-7-20;/h2-4,6-11H,5,12-18H2,1H3,(H,23,26);1H.
What are the key properties of N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride?
N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride has a molecular weight of 452.02 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfonyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 3087552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).