2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

C26H33N3O7S — CID 25161570

IUPAC2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C26H33N3O7S/c1-19-4-7-24(20(2)16-19)37(32,33)29-10-8-28(9-11-29)26(31)21-5-6-22(23(17-21)34-3)36-18-25(30)27-12-14-35-15-13-27/h4-7,16-17H,8-15,18H2,1-3H3
InChIKeyDSGDCFHWCQIIEH-UHFFFAOYSA-N
MW531.63 g/mol
LogP1.70
Rot. Bonds7

About 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (PubChem CID 25161570) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
PubChem CID25161570
Molecular FormulaC26H33N3O7S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Name2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C26H33N3O7S/c1-19-4-7-24(20(2)16-19)37(32,33)29-10-8-28(9-11-29)26(31)21-5-6-22(23(17-21)34-3)36-18-25(30)27-12-14-35-15-13-27/h4-7,16-17H,8-15,18H2,1-3H3
InChIKeyDSGDCFHWCQIIEH-UHFFFAOYSA-N
XLogP1.70
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (CID 25161570) is 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The InChIKey is DSGDCFHWCQIIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-19-4-7-24(20(2)16-19)37(32,33)29-10-8-28(9-11-29)26(31)21-5-6-22(23(17-21)34-3)36-18-25(30)27-12-14-35-15-13-27/h4-7,16-17H,8-15,18H2,1-3H3.
What are the key properties of 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 531.63 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 25161570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).