N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide

C20H32N4O3S — CID 24736471

IUPACN-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-3-21-20(25)24-14-12-23(13-15-24)18-8-10-22(11-9-18)16-17-6-4-5-7-19(17)28(2,26)27/h4-7,18H,3,8-16H2,1-2H3,(H,21,25)
InChIKeyICXMASYLYWAQIY-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.40
Rot. Bonds5

About N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide

N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide (PubChem CID 24736471) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
PubChem CID24736471
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC NameN-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-3-21-20(25)24-14-12-23(13-15-24)18-8-10-22(11-9-18)16-17-6-4-5-7-19(17)28(2,26)27/h4-7,18H,3,8-16H2,1-2H3,(H,21,25)
InChIKeyICXMASYLYWAQIY-UHFFFAOYSA-N
XLogP1.40
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-1-ethyl-3-(4-methanesulfonyl-benzyl)-urea
CID 44392176
1-(2-(2-(Methylsulfonyl)phenyl)-1-phenylethyl)piperazine
CID 44414684
1-Pentan-2-yl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42952678
Piperazine, 1-[3-[4-[ethyl[[[[4-(methylsulfonyl)phenyl]methyl]amino]carbonyl]amino]-1-piperidinyl]-1-phenylpropyl]-4-(ethylsulfonyl)-
CID 3011735
1-[(2-Methanesulfonylphenyl)methyl]-3-methylurea
CID 77059121
1-[(2,5-Difluoro-4-methylsulfonylphenyl)methyl]-3-piperidin-4-ylimidazolidin-2-one
CID 89580649
1-[(2-Fluoro-4-methylsulfonylphenyl)methyl]-3-piperidin-4-ylimidazolidin-2-one
CID 89580827
3-[(2-Fluoro-4-methylsulfonylphenyl)methyl]-4-methyl-1-piperidin-4-ylimidazolidin-2-one
CID 89589407
1-[(2,6-Difluoro-4-methylsulfonylphenyl)methyl]-3-piperidin-4-yl-1,3-diazinan-2-one
CID 89589408
4-[3-[(2-Fluoro-4-methylsulfonylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 89589898
1-[(2-Fluoro-4-methylsulfonylphenyl)methyl]-3-piperidin-4-yl-1,3-diazinan-2-one
CID 89589948
1-[(2,6-Difluoro-4-methylsulfonylphenyl)methyl]-3-piperidin-4-ylimidazolidin-2-one
CID 89589950

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide (CID 24736471) is N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide is CCNC(=O)N1CCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
The InChIKey is ICXMASYLYWAQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-3-21-20(25)24-14-12-23(13-15-24)18-8-10-22(11-9-18)16-17-6-4-5-7-19(17)28(2,26)27/h4-7,18H,3,8-16H2,1-2H3,(H,21,25).
What are the key properties of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide?
N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 24736471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).