(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

C19H29N3O4S — CID 9249167

IUPAC(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@H]1CN([C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C[C@H](C)O1
InChIInChI=1S/C19H29N3O4S/c1-15-13-21(14-16(2)26-15)17(3)19(23)20-9-11-22(12-10-20)27(24,25)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyIQNIDLTYNJKALU-ULQDDVLXSA-N
MW395.53 g/mol
LogP1.02
Rot. Bonds4

About (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 9249167) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID9249167
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESC[C@H]1CN([C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C[C@H](C)O1
InChIInChI=1S/C19H29N3O4S/c1-15-13-21(14-16(2)26-15)17(3)19(23)20-9-11-22(12-10-20)27(24,25)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyIQNIDLTYNJKALU-ULQDDVLXSA-N
XLogP1.02
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 1190402
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 7832332
(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 98301626
ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 45353877
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one
CID 9432317
1,2-bis(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 78786496
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
(2S,6S)-4-[1-(benzenesulfonyl)piperidin-4-yl]-2,6-dimethylmorpholine
CID 949390
1-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-methylpropan-1-one
CID 59279112
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162659273

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 9249167) is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is C[C@H]1CN([C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C[C@H](C)O1.
What is the InChIKey of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is IQNIDLTYNJKALU-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15-13-21(14-16(2)26-15)17(3)19(23)20-9-11-22(12-10-20)27(24,25)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one?
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 395.53 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 9249167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).