2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C18H22N2O4S2 — CID 110346389

IUPAC2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C)(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H22N2O4S2/c1-18(2,24-15-7-4-3-5-8-15)17(21)19-10-12-20(13-11-19)26(22,23)16-9-6-14-25-16/h3-9,14H,10-13H2,1-2H3
InChIKeyHDTMQKOOFVDTOC-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.44
Rot. Bonds5

About 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 110346389) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID110346389
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C)(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H22N2O4S2/c1-18(2,24-15-7-4-3-5-8-15)17(21)19-10-12-20(13-11-19)26(22,23)16-9-6-14-25-16/h3-9,14H,10-13H2,1-2H3
InChIKeyHDTMQKOOFVDTOC-UHFFFAOYSA-N
XLogP2.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
(2-hydroxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068353
(3-ethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217500
N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2502086
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-2-phenoxypropan-1-one
CID 110346370
N-methyl-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 7944078
4-phenyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid
CID 2564272
N'-hydroxy-2-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanimidamide
CID 77012650
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
(2,4-dimethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496437
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2713016
(2S)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 2399708

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 110346389) is 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is CC(C)(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is HDTMQKOOFVDTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-18(2,24-15-7-4-3-5-8-15)17(21)19-10-12-20(13-11-19)26(22,23)16-9-6-14-25-16/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 394.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenoxy-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110346389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).