3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid

C18H26N2O5S — CID 119362379

IUPAC3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N(C)CCC(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C18H26N2O5S/c1-3-26(24,25)20-13-10-18(11-14-20,15-7-5-4-6-8-15)17(23)19(2)12-9-16(21)22/h4-8H,3,9-14H2,1-2H3,(H,21,22)
InChIKeyKTMIQLWYDNAMHR-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.30
Rot. Bonds7

About 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid

3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid (PubChem CID 119362379) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid
PubChem CID119362379
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N(C)CCC(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C18H26N2O5S/c1-3-26(24,25)20-13-10-18(11-14-20,15-7-5-4-6-8-15)17(23)19(2)12-9-16(21)22/h4-8H,3,9-14H2,1-2H3,(H,21,22)
InChIKeyKTMIQLWYDNAMHR-UHFFFAOYSA-N
XLogP1.30
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethylsulfonyl-N-methyl-N-[(4-methylphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 78816373
1-ethylsulfonyl-N-[(2-fluorophenyl)methyl]-N-methyl-4-phenylpiperidine-4-carboxamide
CID 78816390
N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide
CID 78844988
1-ethylsulfonyl-N-methyl-4-phenyl-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide
CID 86969245
1-ethylsulfonyl-4-phenyl-N-prop-2-enylpiperidine-4-carboxamide
CID 78816036
1-ethylsulfonyl-N-methyl-4-phenyl-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
CID 119554609
N-butyl-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78815994
N-cyclopentyl-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78816047
N-(2-aminoethyl)-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 62878656
N-(2-amino-2-ethylbutyl)-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 119643803
N-[(2R)-2-(ethylamino)propyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 120651988
1-ethylsulfonyl-4-phenyl-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 78841149

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid (CID 119362379) is 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid is CCS(=O)(=O)N1CCC(C(=O)N(C)CCC(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid?
The InChIKey is KTMIQLWYDNAMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-26(24,25)20-13-10-18(11-14-20,15-7-5-4-6-8-15)17(23)19(2)12-9-16(21)22/h4-8H,3,9-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid?
3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 119362379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).