(2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one

C16H26N4O4S — CID 126427329

IUPAC(2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)n1cccc1
InChIInChI=1S/C16H26N4O4S/c1-2-15(17-5-3-4-6-17)16(21)18-7-9-19(10-8-18)25(22,23)20-11-13-24-14-12-20/h3-6,15H,2,7-14H2,1H3/t15-/m0/s1
InChIKeyRRRLBOJKJHPVOT-HNNXBMFYSA-N
MW370.48 g/mol
LogP0.16
Rot. Bonds5

About (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one

(2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one (PubChem CID 126427329) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one
PubChem CID126427329
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name(2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)n1cccc1
InChIInChI=1S/C16H26N4O4S/c1-2-15(17-5-3-4-6-17)16(21)18-7-9-19(10-8-18)25(22,23)20-11-13-24-14-12-20/h3-6,15H,2,7-14H2,1H3/t15-/m0/s1
InChIKeyRRRLBOJKJHPVOT-HNNXBMFYSA-N
XLogP0.16
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one?
The IUPAC name of (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one (CID 126427329) is (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one?
The canonical SMILES for (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one is CC[C@@H](C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)n1cccc1.
What is the InChIKey of (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one?
The InChIKey is RRRLBOJKJHPVOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-2-15(17-5-3-4-6-17)16(21)18-7-9-19(10-8-18)25(22,23)20-11-13-24-14-12-20/h3-6,15H,2,7-14H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one?
(2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one has a molecular weight of 370.48 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 126427329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).