N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C21H26N2O4S2 — CID 53285534

IUPACN-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C21H26N2O4S2/c1-27-20-6-4-3-5-17(20)15-22-21(24)16-11-13-23(14-12-16)29(25,26)19-9-7-18(28-2)8-10-19/h3-10,16H,11-15H2,1-2H3,(H,22,24)
InChIKeyIDDROABGMCOTQO-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.13
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 53285534) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID53285534
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C21H26N2O4S2/c1-27-20-6-4-3-5-17(20)15-22-21(24)16-11-13-23(14-12-16)29(25,26)19-9-7-18(28-2)8-10-19/h3-10,16H,11-15H2,1-2H3,(H,22,24)
InChIKeyIDDROABGMCOTQO-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxyphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 31287972
N-[(2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 774752
N-[(2-methoxyphenyl)methyl]-1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carboxamide
CID 1469325
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 100652424
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 6499036
1-(4-methylsulfanylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 6472270
1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 73401618
N-[(4-chlorophenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285506
1-(4-acetylphenyl)sulfonyl-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 24556536
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 26444974
N-[2-(2-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26181194

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 53285534) is N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is IDDROABGMCOTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-27-20-6-4-3-5-17(20)15-22-21(24)16-11-13-23(14-12-16)29(25,26)19-9-7-18(28-2)8-10-19/h3-10,16H,11-15H2,1-2H3,(H,22,24).
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 53285534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).