1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide

C22H28N2O5S — CID 55650398

IUPAC1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C22H28N2O5S/c1-16(20-14-18(28-2)11-12-21(20)29-3)23-22(25)17-8-7-13-24(15-17)30(26,27)19-9-5-4-6-10-19/h4-6,9-12,14,16-17H,7-8,13,15H2,1-3H3,(H,23,25)
InChIKeyLRQLBUPRNQIZMV-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.98
Rot. Bonds7

About 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 55650398) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID55650398
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C22H28N2O5S/c1-16(20-14-18(28-2)11-12-21(20)29-3)23-22(25)17-8-7-13-24(15-17)30(26,27)19-9-5-4-6-10-19/h4-6,9-12,14,16-17H,7-8,13,15H2,1-3H3,(H,23,25)
InChIKeyLRQLBUPRNQIZMV-UHFFFAOYSA-N
XLogP2.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 30330612
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404582
1-(benzenesulfonyl)-N-[1-(2-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 46437870
(3S)-1-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 7379045
(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-(benzenesulfonyl)-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100658335
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43012696
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9477031
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404720
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (CID 55650398) is 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc(OC)c(C(C)NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is LRQLBUPRNQIZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16(20-14-18(28-2)11-12-21(20)29-3)23-22(25)17-8-7-13-24(15-17)30(26,27)19-9-5-4-6-10-19/h4-6,9-12,14,16-17H,7-8,13,15H2,1-3H3,(H,23,25).
What are the key properties of 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 55650398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).