3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride

C22H30ClN3O5S — CID 44827353

IUPAC3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC.Cl
InChIInChI=1S/C22H29N3O5S.ClH/c1-17-4-7-19(8-5-17)31(27,28)25-14-12-24(13-15-25)11-10-23-22(26)18-6-9-20(29-2)21(16-18)30-3;/h4-9,16H,10-15H2,1-3H3,(H,23,26);1H
InChIKeyXKHPQUFLAZXFSS-UHFFFAOYSA-N
MW484.02 g/mol
LogP2.17
Rot. Bonds8

About 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride

3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride (PubChem CID 44827353) has the molecular formula C22H30ClN3O5S and a molecular weight of 484.02 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
PubChem CID44827353
Molecular FormulaC22H30ClN3O5S
Molecular Weight484.02 g/mol
Exact Mass483.16
IUPAC Name3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC.Cl
InChIInChI=1S/C22H29N3O5S.ClH/c1-17-4-7-19(8-5-17)31(27,28)25-14-12-24(13-15-25)11-10-23-22(26)18-6-9-20(29-2)21(16-18)30-3;/h4-9,16H,10-15H2,1-3H3,(H,23,26);1H
InChIKeyXKHPQUFLAZXFSS-UHFFFAOYSA-N
XLogP2.17
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-diethoxy-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571748
3,4-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 20933689
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43921213
4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide
CID 29196462
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 20933692
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 20933691
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 18571746
2,6-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571824
2-methoxy-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571730
2,4-dimethoxy-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 18571741
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 29195699

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride?
The IUPAC name of 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride (CID 44827353) is 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride?
The canonical SMILES for 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride is COc1ccc(C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC.Cl.
What is the InChIKey of 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride?
The InChIKey is XKHPQUFLAZXFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S.ClH/c1-17-4-7-19(8-5-17)31(27,28)25-14-12-24(13-15-25)11-10-23-22(26)18-6-9-20(29-2)21(16-18)30-3;/h4-9,16H,10-15H2,1-3H3,(H,23,26);1H.
What are the key properties of 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride?
3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride has a molecular weight of 484.02 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44827353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).