[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate

C19H26N2O6S — CID 8635643

IUPAC[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)C)CC2)c1
InChIInChI=1S/C19H26N2O6S/c1-13(22)16-6-5-7-17(12-16)28(25,26)21-10-8-15(9-11-21)19(24)27-14(2)18(23)20(3)4/h5-7,12,14-15H,8-11H2,1-4H3/t14-/m1/s1
InChIKeyZWZKZBYGCMCRBA-CQSZACIVSA-N
MW410.49 g/mol
LogP1.31
Rot. Bonds6

About [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 8635643) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID8635643
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)C)CC2)c1
InChIInChI=1S/C19H26N2O6S/c1-13(22)16-6-5-7-17(12-16)28(25,26)21-10-8-15(9-11-21)19(24)27-14(2)18(23)20(3)4/h5-7,12,14-15H,8-11H2,1-4H3/t14-/m1/s1
InChIKeyZWZKZBYGCMCRBA-CQSZACIVSA-N
XLogP1.31
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 9487220
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641063
[(3S)-2-oxooxolan-3-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 7891737
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
1-(3-acetylphenyl)sulfonyl-N-benzhydrylpiperidine-4-carboxamide
CID 26735300
(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 18287959
1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
CID 2561934
1-(3-acetylphenyl)sulfonyl-N-[(1R)-1-(furan-2-yl)ethyl]piperidine-4-carboxamide
CID 9482139
dibenzofuran-2-yl 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 31304364
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-(3-acetylphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 8714129

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate (CID 8635643) is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate is CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)C)CC2)c1.
What is the InChIKey of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZWZKZBYGCMCRBA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-13(22)16-6-5-7-17(12-16)28(25,26)21-10-8-15(9-11-21)19(24)27-14(2)18(23)20(3)4/h5-7,12,14-15H,8-11H2,1-4H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate?
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 8635643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).