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

C23H31N3O4S — CID 55353772

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H31N3O4S/c1-18-8-9-19(2)22(14-18)31(28,29)26-12-10-25(11-13-26)17-23(27)24(3)16-20-6-5-7-21(15-20)30-4/h5-9,14-15H,10-13,16-17H2,1-4H3
InChIKeySLJGBSJOLKDAHD-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.28
Rot. Bonds7

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

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 55353772) 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]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID55353772
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H31N3O4S/c1-18-8-9-19(2)22(14-18)31(28,29)26-12-10-25(11-13-26)17-23(27)24(3)16-20-6-5-7-21(15-20)30-4/h5-9,14-15H,10-13,16-17H2,1-4H3
InChIKeySLJGBSJOLKDAHD-UHFFFAOYSA-N
XLogP2.28
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 55526128
N-ethyl-4-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 78827369
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2655698
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 71903899
1-(2,5-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)-N-methylpiperidine-4-carboxamide
CID 100780406
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8749292
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412373
tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate
CID 56571118
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 36849344
2-[4-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 55476132
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058368
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8743401

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (CID 55353772) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is COc1cccc(CN(C)C(=O)CN2CCN(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]-N-methylacetamide?
The InChIKey is SLJGBSJOLKDAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-8-9-19(2)22(14-18)31(28,29)26-12-10-25(11-13-26)17-23(27)24(3)16-20-6-5-7-21(15-20)30-4/h5-9,14-15H,10-13,16-17H2,1-4H3.
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 445.59 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 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]-N-methylacetamide is sourced from PubChem (CID 55353772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).