(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C17H27N3O4S2 — CID 98301626

IUPAC(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESC[C@H]1CN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccs3)CC2)C[C@H](C)O1
InChIInChI=1S/C17H27N3O4S2/c1-13-11-19(12-14(2)24-13)17(21)15(3)18-6-8-20(9-7-18)26(22,23)16-5-4-10-25-16/h4-5,10,13-15H,6-9,11-12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyQZNRAZKMPVSKMC-KKUMJFAQSA-N
MW401.55 g/mol
LogP1.08
Rot. Bonds4

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

(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 98301626) has the molecular formula C17H27N3O4S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID98301626
Molecular FormulaC17H27N3O4S2
Molecular Weight401.55 g/mol
Exact Mass401.14
IUPAC Name(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESC[C@H]1CN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccs3)CC2)C[C@H](C)O1
InChIInChI=1S/C17H27N3O4S2/c1-13-11-19(12-14(2)24-13)17(21)15(3)18-6-8-20(9-7-18)26(22,23)16-5-4-10-25-16/h4-5,10,13-15H,6-9,11-12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyQZNRAZKMPVSKMC-KKUMJFAQSA-N
XLogP1.08
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 7832332
2,6-dimethyl-4-thiophen-2-ylsulfonylmorpholine
CID 2942574
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 8686697
N'-hydroxy-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide
CID 77012619
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 9249167
(2S)-N-(2-methylpropyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 9492888
2-(3-methylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19536478
1-[1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxylic acid
CID 19506326
(2S)-1-morpholin-4-yl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propan-1-one
CID 95088696
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9116613
2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19536526
1,2-bis(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 78786496

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 98301626) is (2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is C[C@H]1CN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccs3)CC2)C[C@H](C)O1.
What is the InChIKey of (2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is QZNRAZKMPVSKMC-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H27N3O4S2/c1-13-11-19(12-14(2)24-13)17(21)15(3)18-6-8-20(9-7-18)26(22,23)16-5-4-10-25-16/h4-5,10,13-15H,6-9,11-12H2,1-3H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 401.55 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 98301626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).