2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide

C23H31N3O4S — CID 55526128

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)C(C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H31N3O4S/c1-17-8-9-18(2)22(14-17)31(28,29)26-12-10-25(11-13-26)19(3)23(27)24-16-20-6-5-7-21(15-20)30-4/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,24,27)
InChIKeyZHDIQLFIJGIHGZ-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.32
Rot. Bonds7

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 55526128) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID55526128
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)C(C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H31N3O4S/c1-17-8-9-18(2)22(14-17)31(28,29)26-12-10-25(11-13-26)19(3)23(27)24-16-20-6-5-7-21(15-20)30-4/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,24,27)
InChIKeyZHDIQLFIJGIHGZ-UHFFFAOYSA-N
XLogP2.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46674705
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 24680018
N-tert-butyl-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 51242936
(2S)-N-benzyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2471637
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 46561331
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294
(2S)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 31933904
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 55353772
N-[(3-methoxyphenyl)methyl]-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]propanamide
CID 55565579
(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 26709367
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 134019664
N-[(4-methoxyphenyl)methyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 166434953

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide (CID 55526128) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)C(C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is ZHDIQLFIJGIHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-17-8-9-18(2)22(14-17)31(28,29)26-12-10-25(11-13-26)19(3)23(27)24-16-20-6-5-7-21(15-20)30-4/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,24,27).
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 445.59 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 55526128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).