1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide

C20H33N3O3S — CID 55715200

IUPAC1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN(C)C(C)C)CC1
InChIInChI=1S/C20H33N3O3S/c1-5-27(25,26)23-12-10-17(11-13-23)20(24)21-14-18-8-6-7-9-19(18)15-22(4)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,21,24)
InChIKeyXFZTYWIKTLCCEA-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.20
Rot. Bonds8

About 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide

1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 55715200) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
PubChem CID55715200
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN(C)C(C)C)CC1
InChIInChI=1S/C20H33N3O3S/c1-5-27(25,26)23-12-10-17(11-13-23)20(24)21-14-18-8-6-7-9-19(18)15-22(4)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,21,24)
InChIKeyXFZTYWIKTLCCEA-UHFFFAOYSA-N
XLogP2.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55694691
1-ethylsulfonyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 56517124
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 87003932
N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 27335639
N-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24504748
N-[[2-(diethylaminomethyl)phenyl]methyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 41438993
tert-butyl (2S)-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 52609920
N-[(2-chlorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3448161
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 46456130
N-[(2R)-2-benzylbutyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 95554605
1-(1-cyclopropylpiperidin-4-yl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea
CID 86994951
N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927987

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide (CID 55715200) is 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN(C)C(C)C)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is XFZTYWIKTLCCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-5-27(25,26)23-12-10-17(11-13-23)20(24)21-14-18-8-6-7-9-19(18)15-22(4)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,21,24).
What are the key properties of 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 395.57 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55715200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).