N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide

C21H30N2O4S2 — CID 142821570

IUPACN-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC)(C2CC=CS2)CC1
InChIInChI=1S/C21H30N2O4S2/c1-3-15-29(25,26)23-12-10-21(11-13-23,19-9-6-14-28-19)16-22-20(24)17-7-4-5-8-18(17)27-2/h4-8,14,19H,3,9-13,15-16H2,1-2H3,(H,22,24)
InChIKeyOUUANANAVSGYIW-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.27
Rot. Bonds8

About N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide

N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 142821570) has the molecular formula C21H30N2O4S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide
PubChem CID142821570
Molecular FormulaC21H30N2O4S2
Molecular Weight438.62 g/mol
Exact Mass438.16
IUPAC NameN-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC)(C2CC=CS2)CC1
InChIInChI=1S/C21H30N2O4S2/c1-3-15-29(25,26)23-12-10-21(11-13-23,19-9-6-14-28-19)16-22-20(24)17-7-4-5-8-18(17)27-2/h4-8,14,19H,3,9-13,15-16H2,1-2H3,(H,22,24)
InChIKeyOUUANANAVSGYIW-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
CID 54764431
2,3-dimethoxy-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 46464711
N-[[1-[(3R)-2,3-dihydrothiophen-3-yl]-4-hydroxycyclohexyl]methyl]-2-methoxybenzamide
CID 71189469
(2-chlorophenyl)methyl N-[[4-(2,3-dihydropyridin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]carbamate
CID 70331764
N-[[1-(1-hydroxypropan-2-ylsulfamoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 22241040
N-[[1-[[(2S)-2-hydroxypropyl]sulfamoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 58596001
N-[[4-(6-methoxy-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
CID 44565252
4-benzyl-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboxylic acid
CID 22240842
[4-(2,3-dihydrothiophen-3-yl)-4-[[(2-methoxybenzoyl)amino]methyl]cyclohexyl] N-ethylcarbamate
CID 71189462
N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 44565261
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
N-[2-(cyclopropylamino)ethyl]-2-methoxybenzamide
CID 62665285

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide (CID 142821570) is N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC)(C2CC=CS2)CC1.
What is the InChIKey of N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide?
The InChIKey is OUUANANAVSGYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S2/c1-3-15-29(25,26)23-12-10-21(11-13-23,19-9-6-14-28-19)16-22-20(24)17-7-4-5-8-18(17)27-2/h4-8,14,19H,3,9-13,15-16H2,1-2H3,(H,22,24).
What are the key properties of N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide?
N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 438.62 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydrothiophen-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 142821570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).