N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

C21H26N2O4S — CID 92679749

IUPACN-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(OCC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26N2O4S/c1-5-15-23(28(4,25)26)19-11-7-18(8-12-19)21(24)22-16(3)17-9-13-20(14-10-17)27-6-2/h5,7-14,16H,1,6,15H2,2-4H3,(H,22,24)/t16-/m0/s1
InChIKeyXSYBSWMXJXFUSN-INIZCTEOSA-N
MW402.52 g/mol
LogP3.53
Rot. Bonds9

About N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide

N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (PubChem CID 92679749) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
PubChem CID92679749
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
SMILESC=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(OCC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26N2O4S/c1-5-15-23(28(4,25)26)19-11-7-18(8-12-19)21(24)22-16(3)17-9-13-20(14-10-17)27-6-2/h5,7-14,16H,1,6,15H2,2-4H3,(H,22,24)/t16-/m0/s1
InChIKeyXSYBSWMXJXFUSN-INIZCTEOSA-N
XLogP3.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide 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

4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 125060844
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 94018526
N-[1-(4-ethoxyphenyl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 55759452
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631647
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 92647501
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 125063811
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 93487961
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 880654
4-[benzenesulfonyl(methyl)amino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]benzamide
CID 93487645
N-[1-(4-ethoxyphenyl)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55490961
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 28632113

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide (CID 92679749) is N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide.
What is the SMILES notation for N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The canonical SMILES for N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(OCC)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
The InChIKey is XSYBSWMXJXFUSN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-5-15-23(28(4,25)26)19-11-7-18(8-12-19)21(24)22-16(3)17-9-13-20(14-10-17)27-6-2/h5,7-14,16H,1,6,15H2,2-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide?
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide has a molecular weight of 402.52 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide is sourced from PubChem (CID 92679749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).