N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide

C22H27FN2O6S — CID 28550794

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1OC
InChIInChI=1S/C22H27FN2O6S/c1-29-18-6-4-15(12-20(18)31-3)14-24-22(26)16-8-10-25(11-9-16)32(27,28)21-13-17(23)5-7-19(21)30-2/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,24,26)
InChIKeyNJUKRBSEGIOVQO-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.57
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 28550794) has the molecular formula C22H27FN2O6S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID28550794
Molecular FormulaC22H27FN2O6S
Molecular Weight466.53 g/mol
Exact Mass466.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1OC
InChIInChI=1S/C22H27FN2O6S/c1-29-18-6-4-15(12-20(18)31-3)14-24-22(26)16-8-10-25(11-9-16)32(27,28)21-13-17(23)5-7-19(21)30-2/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,24,26)
InChIKeyNJUKRBSEGIOVQO-UHFFFAOYSA-N
XLogP2.57
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874975
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 17018176
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 17018156
N-[(2S)-butan-2-yl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 41447264
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549809
1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874841
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550070
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872870
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874981
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43872945
1-butylsulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 113005041
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-(2-methylphenyl)piperidine-4-carboxamide
CID 17018169

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 28550794) is N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is NJUKRBSEGIOVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O6S/c1-29-18-6-4-15(12-20(18)31-3)14-24-22(26)16-8-10-25(11-9-16)32(27,28)21-13-17(23)5-7-19(21)30-2/h4-7,12-13,16H,8-11,14H2,1-3H3,(H,24,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 28550794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).