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

C21H25FN2O6S — CID 3560058

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1OC
InChIInChI=1S/C21H25FN2O6S/c1-28-19-6-3-15(13-20(19)29-2)7-8-23-21(25)17-14-16(4-5-18(17)22)31(26,27)24-9-11-30-12-10-24/h3-6,13-14H,7-12H2,1-2H3,(H,23,25)
InChIKeyJRGXMZGVMIYZPZ-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.84
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 3560058) has the molecular formula C21H25FN2O6S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
PubChem CID3560058
Molecular FormulaC21H25FN2O6S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1OC
InChIInChI=1S/C21H25FN2O6S/c1-28-19-6-3-15(13-20(19)29-2)7-8-23-21(25)17-14-16(4-5-18(17)22)31(26,27)24-9-11-30-12-10-24/h3-6,13-14H,7-12H2,1-2H3,(H,23,25)
InChIKeyJRGXMZGVMIYZPZ-UHFFFAOYSA-N
XLogP1.84
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 15992744
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2478492
N-[2-(4-butoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 55796989
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519058
N-(3-aminopropyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119405950
N-(2-amino-2-oxoethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 9295127
N-[2-(ethylamino)ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 119505913
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30146034

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide (CID 3560058) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide is COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is JRGXMZGVMIYZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O6S/c1-28-19-6-3-15(13-20(19)29-2)7-8-23-21(25)17-14-16(4-5-18(17)22)31(26,27)24-9-11-30-12-10-24/h3-6,13-14H,7-12H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 452.50 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 3560058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).