N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide

C21H29N3O4S — CID 21130127

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
SMILESCCS(=O)(=O)N(CCc1ccccc1OC)CC(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C21H29N3O4S/c1-3-29(26,27)24(13-12-19-6-4-5-7-20(19)28-2)16-21(25)23-15-18-10-8-17(14-22)9-11-18/h4-11H,3,12-16,22H2,1-2H3,(H,23,25)
InChIKeyCVGQGUNKRDQTPI-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.66
Rot. Bonds11

About N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide (PubChem CID 21130127) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
PubChem CID21130127
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
SMILESCCS(=O)(=O)N(CCc1ccccc1OC)CC(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C21H29N3O4S/c1-3-29(26,27)24(13-12-19-6-4-5-7-20(19)28-2)16-21(25)23-15-18-10-8-17(14-22)9-11-18/h4-11H,3,12-16,22H2,1-2H3,(H,23,25)
InChIKeyCVGQGUNKRDQTPI-UHFFFAOYSA-N
XLogP1.66
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide 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-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
CID 10211010
N-[(2-methoxyphenyl)methyl]-2-[2-methylpropyl(methylsulfonyl)amino]acetamide
CID 113148464
2-[2-(2-fluorophenyl)ethyl-methylsulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 113151927
2-[benzenesulfonyl(ethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45372043
N-tert-butyl-2-[2-(2-methoxyphenyl)ethyl-methylsulfonylamino]acetamide
CID 113152145
N-[2-[2-(2-methoxyphenyl)ethyl-methylsulfonylamino]ethyl]propanamide
CID 113067650
N-benzyl-2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]acetamide
CID 9168900
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45372487
2-[2-(2-fluorophenyl)ethyl-methylsulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 113151923
N-benzyl-2-[2-(3-methoxyphenyl)ethyl-methylsulfonylamino]acetamide
CID 113152206
2-[2-(aminomethyl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 43822964
2-[tert-butyl(methylsulfonyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 113152861

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide (CID 21130127) is N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide is CCS(=O)(=O)N(CCc1ccccc1OC)CC(=O)NCc1ccc(CN)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide?
The InChIKey is CVGQGUNKRDQTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-3-29(26,27)24(13-12-19-6-4-5-7-20(19)28-2)16-21(25)23-15-18-10-8-17(14-22)9-11-18/h4-11H,3,12-16,22H2,1-2H3,(H,23,25).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide has a molecular weight of 419.55 g/mol, XLogP of 1.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide is sourced from PubChem (CID 21130127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).