1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone

C23H31N3O4S2 — CID 41187999

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3cccs3)C[C@H]3CCCO3)CC2)cc1
InChIInChI=1S/C23H31N3O4S2/c1-19-6-8-22(9-7-19)32(28,29)26-12-10-25(11-13-26)23(27)18-24(16-20-4-2-14-30-20)17-21-5-3-15-31-21/h3,5-9,15,20H,2,4,10-14,16-18H2,1H3/t20-/m1/s1
InChIKeyAIQRFJVWJREOFN-HXUWFJFHSA-N
MW477.65 g/mol
LogP2.57
Rot. Bonds8

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone (PubChem CID 41187999) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone
PubChem CID41187999
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3cccs3)C[C@H]3CCCO3)CC2)cc1
InChIInChI=1S/C23H31N3O4S2/c1-19-6-8-22(9-7-19)32(28,29)26-12-10-25(11-13-26)23(27)18-24(16-20-4-2-14-30-20)17-21-5-3-15-31-21/h3,5-9,15,20H,2,4,10-14,16-18H2,1H3/t20-/m1/s1
InChIKeyAIQRFJVWJREOFN-HXUWFJFHSA-N
XLogP2.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone with MolForge

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Related Compounds

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 41190149
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 41134910
2-[methyl-[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 9055447
1-[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]imidazolidin-2-one
CID 9055527
2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(4-sulfamoylphenyl)acetamide
CID 43031234
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678235
N-(3-methyl-1,2-oxazol-5-yl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 18154491
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
N-(methylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055441
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 46527504
oxolan-2-ylmethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 3396448

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone (CID 41187999) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3cccs3)C[C@H]3CCCO3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone?
The InChIKey is AIQRFJVWJREOFN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-19-6-8-22(9-7-19)32(28,29)26-12-10-25(11-13-26)23(27)18-24(16-20-4-2-14-30-20)17-21-5-3-15-31-21/h3,5-9,15,20H,2,4,10-14,16-18H2,1H3/t20-/m1/s1.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone has a molecular weight of 477.65 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 41187999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).