4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide

C20H29N3O5S — CID 7964739

IUPAC4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C20H29N3O5S/c1-16-4-6-18(7-5-16)29(26,27)23-12-10-22(11-13-23)20(25)9-8-19(24)21-15-17-3-2-14-28-17/h4-7,17H,2-3,8-15H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyKQTVAPQDARKYSM-KRWDZBQOSA-N
MW423.54 g/mol
LogP0.90
Rot. Bonds7

About 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide

4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide (PubChem CID 7964739) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
PubChem CID7964739
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C20H29N3O5S/c1-16-4-6-18(7-5-16)29(26,27)23-12-10-22(11-13-23)20(25)9-8-19(24)21-15-17-3-2-14-28-17/h4-7,17H,2-3,8-15H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyKQTVAPQDARKYSM-KRWDZBQOSA-N
XLogP0.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide with MolForge

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Related Compounds

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678235
oxolan-2-ylmethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 3396448
N-[[(2R)-oxolan-2-yl]methyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8819159
N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
CID 119383883
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678927
4-[4-[(4-chlorophenyl)sulfonyl-cyclopropylamino]piperidin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92510281
4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 8745945
4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 7364409
N-(3-cyclopentyloxypropyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 139000371
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46294822
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone
CID 78875837

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide (CID 7964739) is 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC[C@@H]3CCCO3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The InChIKey is KQTVAPQDARKYSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-16-4-6-18(7-5-16)29(26,27)23-12-10-22(11-13-23)20(25)9-8-19(24)21-15-17-3-2-14-28-17/h4-7,17H,2-3,8-15H2,1H3,(H,21,24)/t17-/m0/s1.
What are the key properties of 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide has a molecular weight of 423.54 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 7964739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).