[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone

C19H28N2O4S — CID 7393870

IUPAC[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)cc1C
InChIInChI=1S/C19H28N2O4S/c1-3-25-18-9-8-17(13-15(18)2)26(23,24)21-12-6-7-16(14-21)19(22)20-10-4-5-11-20/h8-9,13,16H,3-7,10-12,14H2,1-2H3/t16-/m0/s1
InChIKeyWWDDOXLZYZBSFI-INIZCTEOSA-N
MW380.51 g/mol
LogP2.42
Rot. Bonds5

About [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 7393870) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID7393870
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)cc1C
InChIInChI=1S/C19H28N2O4S/c1-3-25-18-9-8-17(13-15(18)2)26(23,24)21-12-6-7-16(14-21)19(22)20-10-4-5-11-20/h8-9,13,16H,3-7,10-12,14H2,1-2H3/t16-/m0/s1
InChIKeyWWDDOXLZYZBSFI-INIZCTEOSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 41302627
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6978140
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3162887
[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 6460118
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 3162885
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155297
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125049827
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550467
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100796045

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 7393870) is [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone is CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)cc1C.
What is the InChIKey of [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WWDDOXLZYZBSFI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-3-25-18-9-8-17(13-15(18)2)26(23,24)21-12-6-7-16(14-21)19(22)20-10-4-5-11-20/h8-9,13,16H,3-7,10-12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 380.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 7393870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).