2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide

C20H22ClFN2O4S — CID 100780234

IUPAC2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide
SMILESC=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cc1
InChIInChI=1S/C20H22ClFN2O4S/c1-4-11-28-17-8-6-16(7-9-17)23-19(25)20(2,3)24-29(26,27)13-14-12-15(22)5-10-18(14)21/h4-10,12,24H,1,11,13H2,2-3H3,(H,23,25)
InChIKeyOPZKYBGMRROFBW-UHFFFAOYSA-N
MW440.92 g/mol
LogP3.88
Rot. Bonds9

About 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide

2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide (PubChem CID 100780234) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide
PubChem CID100780234
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC Name2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide
SMILESC=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cc1
InChIInChI=1S/C20H22ClFN2O4S/c1-4-11-28-17-8-6-16(7-9-17)23-19(25)20(2,3)24-29(26,27)13-14-12-15(22)5-10-18(14)21/h4-10,12,24H,1,11,13H2,2-3H3,(H,23,25)
InChIKeyOPZKYBGMRROFBW-UHFFFAOYSA-N
XLogP3.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide 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

2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-N-(3,4-dimethoxyphenyl)-2-methylpropanamide
CID 100780240
N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylsulfonylamino]-2-methylpropanamide
CID 100780162
2-chloro-5-(methanesulfonamido)-N-(4-prop-2-enoxyphenyl)benzamide
CID 46764359
2-(2-chloro-5-fluorophenyl)-N-[4-[(4-fluorophenoxy)methyl]-3-sulfamoylphenyl]acetamide
CID 164596527
N-(4-prop-2-enoxyphenyl)-2-(2,4,5-trichloroanilino)acetamide
CID 54816702
3-(4-fluorophenyl)-N-(4-prop-2-enoxyphenyl)propanamide
CID 100514728
2-(4-chlorophenoxy)-2-methyl-N-(3-prop-2-enoxyphenyl)propanamide
CID 95162921
4-[(2-chloro-5-fluorophenyl)methoxy]-N-methylaniline
CID 102619550
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-prop-2-enoxyphenyl)pentanamide
CID 54783933
4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102615075
N-(3,4-dimethylphenyl)-2-(4-prop-2-enoxyanilino)acetamide
CID 54821243
(2R,3S)-2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-3-hydroxybutanoic acid
CID 166242064

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide (CID 100780234) is 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide is C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cc1.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide?
The InChIKey is OPZKYBGMRROFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c1-4-11-28-17-8-6-16(7-9-17)23-19(25)20(2,3)24-29(26,27)13-14-12-15(22)5-10-18(14)21/h4-10,12,24H,1,11,13H2,2-3H3,(H,23,25).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide?
2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide has a molecular weight of 440.92 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-2-methyl-N-(4-prop-2-enoxyphenyl)propanamide is sourced from PubChem (CID 100780234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).