N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide

C22H27FN2O5S — CID 3337199

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2F)cc1OC
InChIInChI=1S/C22H27FN2O5S/c1-29-20-9-6-16(14-21(20)30-2)10-11-24-22(26)18-15-17(7-8-19(18)23)31(27,28)25-12-4-3-5-13-25/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,26)
InChIKeyOSWXVUFKRZZYSW-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.99
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 3337199) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
PubChem CID3337199
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2F)cc1OC
InChIInChI=1S/C22H27FN2O5S/c1-29-20-9-6-16(14-21(20)30-2)10-11-24-22(26)18-15-17(7-8-19(18)23)31(27,28)25-12-4-3-5-13-25/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,26)
InChIKeyOSWXVUFKRZZYSW-UHFFFAOYSA-N
XLogP2.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3560058
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 15992744
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248888
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 95091650
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 9402832
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
CID 6617043
2-chloro-N-[2-(4-fluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4002004
2-fluoro-N-pentyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 4300054
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119430959

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide (CID 3337199) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide is COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is OSWXVUFKRZZYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-29-20-9-6-16(14-21(20)30-2)10-11-24-22(26)18-15-17(7-8-19(18)23)31(27,28)25-12-4-3-5-13-25/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 450.53 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3337199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).