1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

C19H27F2N3O3S — CID 8540195

IUPAC1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1
InChIInChI=1S/C19H27F2N3O3S/c1-14-10-15(2)12-22(11-14)13-18(25)23-6-8-24(9-7-23)28(26,27)19-16(20)4-3-5-17(19)21/h3-5,14-15H,6-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyKVELBNXKFMSBRM-HUUCEWRRSA-N
MW415.51 g/mol
LogP1.78
Rot. Bonds4

About 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 8540195) has the molecular formula C19H27F2N3O3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID8540195
Molecular FormulaC19H27F2N3O3S
Molecular Weight415.51 g/mol
Exact Mass415.17
IUPAC Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1
InChIInChI=1S/C19H27F2N3O3S/c1-14-10-15(2)12-22(11-14)13-18(25)23-6-8-24(9-7-23)28(26,27)19-16(20)4-3-5-17(19)21/h3-5,14-15H,6-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyKVELBNXKFMSBRM-HUUCEWRRSA-N
XLogP1.78
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8557991
2-[cyclopentyl(methyl)amino]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 112804371
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540280
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55344206
N-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55623713
5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55680089
4-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-N-phenylpiperazine-1-carboxamide
CID 18093895
ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 38565483
3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 16596354

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (CID 8540195) is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is KVELBNXKFMSBRM-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H27F2N3O3S/c1-14-10-15(2)12-22(11-14)13-18(25)23-6-8-24(9-7-23)28(26,27)19-16(20)4-3-5-17(19)21/h3-5,14-15H,6-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 415.51 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8540195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).