N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide

C22H26N2O4S — CID 135337016

IUPACN-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccccc1CO)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N2O4S/c25-17-21-9-5-4-8-20(21)16-23-22(26)19-10-13-24(14-11-19)29(27,28)15-12-18-6-2-1-3-7-18/h1-9,12,15,19,25H,10-11,13-14,16-17H2,(H,23,26)/b15-12+
InChIKeyUSTKMMIELFQFFS-NTCAYCPXSA-N
MW414.53 g/mol
LogP2.51
Rot. Bonds7

About N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide

N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 135337016) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
PubChem CID135337016
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccccc1CO)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H26N2O4S/c25-17-21-9-5-4-8-20(21)16-23-22(26)19-10-13-24(14-11-19)29(27,28)15-12-18-6-2-1-3-7-18/h1-9,12,15,19,25H,10-11,13-14,16-17H2,(H,23,26)/b15-12+
InChIKeyUSTKMMIELFQFFS-NTCAYCPXSA-N
XLogP2.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 27335639
N-[(2,3-difluorophenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 146443143
N-[2-(benzylamino)-2-oxoethyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 39821898
1-[(E)-2-phenylethenyl]sulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27168672
N-[(4-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 7959643
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 38543627
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 32970234
N-[[4-(butanoylamino)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 55781450
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8756858
N-[[2-(hydroxymethyl)phenyl]methyl]cyclopropanecarboxamide
CID 110902492
N-[(2R)-5-methylhexan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8000435
N-[2-(2-methylpiperidin-1-yl)ethyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 55723617

Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide (CID 135337016) is N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide is O=C(NCc1ccccc1CO)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is USTKMMIELFQFFS-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-17-21-9-5-4-8-20(21)16-23-22(26)19-10-13-24(14-11-19)29(27,28)15-12-18-6-2-1-3-7-18/h1-9,12,15,19,25H,10-11,13-14,16-17H2,(H,23,26)/b15-12+.
What are the key properties of N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 135337016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).