1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one

C20H30FN3O5S — CID 55617869

IUPAC1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)N3CC(C)OC(C)C3)CC2)cc1F
InChIInChI=1S/C20H30FN3O5S/c1-15-13-24(14-16(2)29-15)30(26,27)23-10-8-22(9-11-23)20(25)7-5-17-4-6-19(28-3)18(21)12-17/h4,6,12,15-16H,5,7-11,13-14H2,1-3H3
InChIKeyIAXABSSEZQCTIX-UHFFFAOYSA-N
MW443.54 g/mol
LogP1.27
Rot. Bonds6

About 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one

1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one (PubChem CID 55617869) has the molecular formula C20H30FN3O5S and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
PubChem CID55617869
Molecular FormulaC20H30FN3O5S
Molecular Weight443.54 g/mol
Exact Mass443.19
IUPAC Name1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)N3CC(C)OC(C)C3)CC2)cc1F
InChIInChI=1S/C20H30FN3O5S/c1-15-13-24(14-16(2)29-15)30(26,27)23-10-8-22(9-11-23)20(25)7-5-17-4-6-19(28-3)18(21)12-17/h4,6,12,15-16H,5,7-11,13-14H2,1-3H3
InChIKeyIAXABSSEZQCTIX-UHFFFAOYSA-N
XLogP1.27
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one with MolForge

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119635594
3-(3-fluoro-4-methoxyphenyl)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 55496468
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 86923254
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119517359
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119377862
3-(3-fluoro-4-methoxyphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 51324275

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one (CID 55617869) is 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(S(=O)(=O)N3CC(C)OC(C)C3)CC2)cc1F.
What is the InChIKey of 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The InChIKey is IAXABSSEZQCTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O5S/c1-15-13-24(14-16(2)29-15)30(26,27)23-10-8-22(9-11-23)20(25)7-5-17-4-6-19(28-3)18(21)12-17/h4,6,12,15-16H,5,7-11,13-14H2,1-3H3.
What are the key properties of 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one has a molecular weight of 443.54 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 55617869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).