N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide

C20H25NO5S — CID 4547650

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H25NO5S/c1-15-4-7-17(8-5-15)27(23,24)13-11-20(22)21-12-10-16-6-9-18(25-2)19(14-16)26-3/h4-9,14H,10-13H2,1-3H3,(H,21,22)
InChIKeyBVDNJZAGVVYWPX-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.53
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 4547650) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID4547650
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H25NO5S/c1-15-4-7-17(8-5-15)27(23,24)13-11-20(22)21-12-10-16-6-9-18(25-2)19(14-16)26-3/h4-9,14H,10-13H2,1-3H3,(H,21,22)
InChIKeyBVDNJZAGVVYWPX-UHFFFAOYSA-N
XLogP2.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide (CID 4547650) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide is COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is BVDNJZAGVVYWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-15-4-7-17(8-5-15)27(23,24)13-11-20(22)21-12-10-16-6-9-18(25-2)19(14-16)26-3/h4-9,14H,10-13H2,1-3H3,(H,21,22).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 391.49 g/mol, XLogP of 2.53, 9 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]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 4547650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).