1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide

C22H27FN2O5S — CID 52999272

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(C(=O)NCc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C22H27FN2O5S/c1-22(21(26)24-15-16-4-6-17(23)7-5-16)10-12-25(13-11-22)31(27,28)18-8-9-19(29-2)20(14-18)30-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,26)
InChIKeyBZYRXPCUYRGYQE-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.95
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide

1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide (PubChem CID 52999272) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
PubChem CID52999272
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(C(=O)NCc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C22H27FN2O5S/c1-22(21(26)24-15-16-4-6-17(23)7-5-16)10-12-25(13-11-22)31(27,28)18-8-9-19(29-2)20(14-18)30-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,26)
InChIKeyBZYRXPCUYRGYQE-UHFFFAOYSA-N
XLogP2.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999277
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxamide
CID 52999250
1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999342
1-(2,4-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999288
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
1-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999374
N-[(4-fluorophenyl)methyl]-4-methyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 53070906
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
N-[(4-methoxyphenyl)methyl]-4-methyl-1-[4-(2-methylpropyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 52999363
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549809
1-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 110438018
N-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119674836

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide (CID 52999272) is 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C)(C(=O)NCc3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is BZYRXPCUYRGYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-22(21(26)24-15-16-4-6-17(23)7-5-16)10-12-25(13-11-22)31(27,28)18-8-9-19(29-2)20(14-18)30-3/h4-9,14H,10-13,15H2,1-3H3,(H,24,26).
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 450.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 52999272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).