N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

C18H28N2O5S — CID 48586860

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(CCCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OC
InChIInChI=1S/C18H28N2O5S/c1-24-16-9-8-14(12-17(16)25-2)6-4-10-19-18(21)15-7-5-11-20(13-15)26(3,22)23/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,19,21)
InChIKeyMTQOIIYSOOBCHW-UHFFFAOYSA-N
MW384.50 g/mol
LogP1.42
Rot. Bonds8

About N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 48586860) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID48586860
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(CCCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OC
InChIInChI=1S/C18H28N2O5S/c1-24-16-9-8-14(12-17(16)25-2)6-4-10-19-18(21)15-7-5-11-20(13-15)26(3,22)23/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,19,21)
InChIKeyMTQOIIYSOOBCHW-UHFFFAOYSA-N
XLogP1.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 28550165
1-(4-chlorophenyl)sulfonyl-N-[3-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 133189543
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
1-methylsulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132657660
N-[3-(3,4-dimethoxyphenyl)propyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46765225
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 7453410
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3S)-N-(3-methoxypropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7030670
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 95091650
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 6490717
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872870
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 48586860) is N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is COc1ccc(CCCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is MTQOIIYSOOBCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-24-16-9-8-14(12-17(16)25-2)6-4-10-19-18(21)15-7-5-11-20(13-15)26(3,22)23/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,19,21).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 48586860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).