N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C22H26N2O6S — CID 55500751

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H26N2O6S/c1-15(16-5-10-20-21(12-16)30-14-29-20)23-22(25)17-4-3-11-24(13-17)31(26,27)19-8-6-18(28-2)7-9-19/h5-10,12,15,17H,3-4,11,13-14H2,1-2H3,(H,23,25)
InChIKeyAZHONOAYVDZCBV-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.70
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 55500751) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID55500751
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H26N2O6S/c1-15(16-5-10-20-21(12-16)30-14-29-20)23-22(25)17-4-3-11-24(13-17)31(26,27)19-8-6-18(28-2)7-9-19/h5-10,12,15,17H,3-4,11,13-14H2,1-2H3,(H,23,25)
InChIKeyAZHONOAYVDZCBV-UHFFFAOYSA-N
XLogP2.70
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 100800595
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40917737
(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6549496
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462
(3R)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 51684056
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43012696
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100674518
(3R)-1-(benzenesulfonyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659942
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659950
N-heptan-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 46420149

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 55500751) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)NC(C)c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is AZHONOAYVDZCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-15(16-5-10-20-21(12-16)30-14-29-20)23-22(25)17-4-3-11-24(13-17)31(26,27)19-8-6-18(28-2)7-9-19/h5-10,12,15,17H,3-4,11,13-14H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55500751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).