N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

C22H27FN2O4S — CID 43016049

IUPACN-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H27FN2O4S/c1-3-24(16-17-10-11-21(29-2)20(23)14-17)22(26)18-8-7-9-19(15-18)30(27,28)25-12-5-4-6-13-25/h7-11,14-15H,3-6,12-13,16H2,1-2H3
InChIKeyJXORXCSJYNZTHR-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.67
Rot. Bonds7

About N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 43016049) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID43016049
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC NameN-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H27FN2O4S/c1-3-24(16-17-10-11-21(29-2)20(23)14-17)22(26)18-8-7-9-19(15-18)30(27,28)25-12-5-4-6-13-25/h7-11,14-15H,3-6,12-13,16H2,1-2H3
InChIKeyJXORXCSJYNZTHR-UHFFFAOYSA-N
XLogP3.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 34736303
3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 43028012
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(propylsulfonylamino)benzamide
CID 25331324
N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
N-[(3-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27827308
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzyl-N-ethylbenzamide
CID 19257293
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 31916684
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 31920963
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
N-benzyl-N-(2-phenylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 24980279

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (CID 43016049) is N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JXORXCSJYNZTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-3-24(16-17-10-11-21(29-2)20(23)14-17)22(26)18-8-7-9-19(15-18)30(27,28)25-12-5-4-6-13-25/h7-11,14-15H,3-6,12-13,16H2,1-2H3.
What are the key properties of N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 434.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43016049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).