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

C27H29FN2O6S2 — CID 6617043

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Sc2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H29FN2O6S2/c1-34-24-9-3-19(17-25(24)35-2)11-12-29-27(31)23-18-22(38(32,33)30-13-15-36-16-14-30)8-10-26(23)37-21-6-4-20(28)5-7-21/h3-10,17-18H,11-16H2,1-2H3,(H,29,31)
InChIKeyAMZGSSRDMLLTOG-UHFFFAOYSA-N
MW560.67 g/mol
LogP3.99
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 6617043) has the molecular formula C27H29FN2O6S2 and a molecular weight of 560.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
PubChem CID6617043
Molecular FormulaC27H29FN2O6S2
Molecular Weight560.67 g/mol
Exact Mass560.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Sc2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H29FN2O6S2/c1-34-24-9-3-19(17-25(24)35-2)11-12-29-27(31)23-18-22(38(32,33)30-13-15-36-16-14-30)8-10-26(23)37-21-6-4-20(28)5-7-21/h3-10,17-18H,11-16H2,1-2H3,(H,29,31)
InChIKeyAMZGSSRDMLLTOG-UHFFFAOYSA-N
XLogP3.99
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3560058
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 9402832
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2478492
N-cycloheptyl-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
CID 3318997
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519058
N-(3-aminobutyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 119496106
N-[2-(ethylamino)ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 119505913
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 15992744
N-(3-aminopropyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119405950
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
N-[2-(4-butoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 55796989

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide (CID 6617043) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide is COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Sc2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is AMZGSSRDMLLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O6S2/c1-34-24-9-3-19(17-25(24)35-2)11-12-29-27(31)23-18-22(38(32,33)30-13-15-36-16-14-30)8-10-26(23)37-21-6-4-20(28)5-7-21/h3-10,17-18H,11-16H2,1-2H3,(H,29,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 560.67 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 6617043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).