4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide

C27H31N3O4S — CID 46467134

IUPAC4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3cccc(OCc4ccccn4)c3)cc2)C1
InChIInChI=1S/C27H31N3O4S/c1-20-14-21(2)18-30(17-20)35(32,33)26-11-9-23(10-12-26)27(31)29-16-22-6-5-8-25(15-22)34-19-24-7-3-4-13-28-24/h3-13,15,20-21H,14,16-19H2,1-2H3,(H,29,31)
InChIKeyBDHSMAHXQMTYCH-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.26
Rot. Bonds8

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide (PubChem CID 46467134) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
PubChem CID46467134
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3cccc(OCc4ccccn4)c3)cc2)C1
InChIInChI=1S/C27H31N3O4S/c1-20-14-21(2)18-30(17-20)35(32,33)26-11-9-23(10-12-26)27(31)29-16-22-6-5-8-25(15-22)34-19-24-7-3-4-13-28-24/h3-13,15,20-21H,14,16-19H2,1-2H3,(H,29,31)
InChIKeyBDHSMAHXQMTYCH-UHFFFAOYSA-N
XLogP4.26
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methylsulfanylmethyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55709365
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 8880611
4-pyrazol-1-yl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 46470263
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 7925561
5-morpholin-4-ylsulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]furan-2-carboxamide
CID 46470216
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55709579
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
CID 9227332
2-[(4-fluorophenyl)sulfonylamino]-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 46477862
4-(dimethylsulfamoyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 52685715
N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]methanesulfonamide
CID 47064950
5-(methoxymethyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]furan-2-carboxamide
CID 78875904
2-methoxy-5-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55709278

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide (CID 46467134) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3cccc(OCc4ccccn4)c3)cc2)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
The InChIKey is BDHSMAHXQMTYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-20-14-21(2)18-30(17-20)35(32,33)26-11-9-23(10-12-26)27(31)29-16-22-6-5-8-25(15-22)34-19-24-7-3-4-13-28-24/h3-13,15,20-21H,14,16-19H2,1-2H3,(H,29,31).
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide has a molecular weight of 493.63 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 46467134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).