1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone

C21H33N3O3S — CID 124805816

IUPAC1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CN3CCCCC3)[C@H]2C(C)C)cc1
InChIInChI=1S/C21H33N3O3S/c1-16(2)21-23(28(26,27)19-10-8-17(3)9-11-19)14-18(4)24(21)20(25)15-22-12-6-5-7-13-22/h8-11,16,18,21H,5-7,12-15H2,1-4H3/t18-,21-/m0/s1
InChIKeyAOTICUSQQDCENT-RXVVDRJESA-N
MW407.58 g/mol
LogP2.68
Rot. Bonds5

About 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone

1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 124805816) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone
PubChem CID124805816
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CN3CCCCC3)[C@H]2C(C)C)cc1
InChIInChI=1S/C21H33N3O3S/c1-16(2)21-23(28(26,27)19-10-8-17(3)9-11-19)14-18(4)24(21)20(25)15-22-12-6-5-7-13-22/h8-11,16,18,21H,5-7,12-15H2,1-4H3/t18-,21-/m0/s1
InChIKeyAOTICUSQQDCENT-RXVVDRJESA-N
XLogP2.68
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone
CID 7332979
1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 3367402
4-methyl-1-(4-methylphenyl)sulfonyl-3-methylsulfonyl-2-propan-2-ylimidazolidine
CID 17371171
1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 3368590
(2R,5R)-3-(4-methoxyphenyl)sulfonyl-N,N,5-trimethyl-2-propan-2-ylimidazolidine-1-carboxamide
CID 7450039
(NZ)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]-4-methylbenzenesulfonamide
CID 6043418
4-methyl-N-[1-[(2R)-2-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 92849277
2-chloro-1-[5-methyl-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethanone
CID 17371182
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone
CID 7355228
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone (CID 124805816) is 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone is Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CN3CCCCC3)[C@H]2C(C)C)cc1.
What is the InChIKey of 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone?
The InChIKey is AOTICUSQQDCENT-RXVVDRJESA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-16(2)21-23(28(26,27)19-10-8-17(3)9-11-19)14-18(4)24(21)20(25)15-22-12-6-5-7-13-22/h8-11,16,18,21H,5-7,12-15H2,1-4H3/t18-,21-/m0/s1.
What are the key properties of 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone?
1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 407.58 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 124805816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).