N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide

C23H29FN2O5S — CID 15992744

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)ccc2F)cc1OC
InChIInChI=1S/C23H29FN2O5S/c1-16-5-4-12-26(15-16)32(28,29)18-7-8-20(24)19(14-18)23(27)25-11-10-17-6-9-21(30-2)22(13-17)31-3/h6-9,13-14,16H,4-5,10-12,15H2,1-3H3,(H,25,27)
InChIKeyGHSJBXQWMMOKIZ-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.24
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 15992744) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID15992744
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)ccc2F)cc1OC
InChIInChI=1S/C23H29FN2O5S/c1-16-5-4-12-26(15-16)32(28,29)18-7-8-20(24)19(14-18)23(27)25-11-10-17-6-9-21(30-2)22(13-17)31-3/h6-9,13-14,16H,4-5,10-12,15H2,1-3H3,(H,25,27)
InChIKeyGHSJBXQWMMOKIZ-UHFFFAOYSA-N
XLogP3.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3560058
2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-propylbenzamide
CID 27260668
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168043
1-(4-chlorophenyl)sulfonyl-N-[3-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 133189543
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3434532
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
CID 6617043
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 9402832

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 15992744) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide is COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)ccc2F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is GHSJBXQWMMOKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-16-5-4-12-26(15-16)32(28,29)18-7-8-20(24)19(14-18)23(27)25-11-10-17-6-9-21(30-2)22(13-17)31-3/h6-9,13-14,16H,4-5,10-12,15H2,1-3H3,(H,25,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 464.56 g/mol, XLogP of 3.24, 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-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 15992744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).