2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide

C20H26ClN3O4S — CID 53281583

IUPAC2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCOc1ccc(Cl)cc1N(C(C)C(=O)NCc1ccc(N(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C20H26ClN3O4S/c1-14(20(25)22-13-15-6-9-17(10-7-15)23(2)3)24(29(5,26)27)18-12-16(21)8-11-19(18)28-4/h6-12,14H,13H2,1-5H3,(H,22,25)
InChIKeyGSDLZSDMXSQFDO-UHFFFAOYSA-N
MW439.97 g/mol
LogP2.89
Rot. Bonds8

About 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide

2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide (PubChem CID 53281583) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
PubChem CID53281583
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Name2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCOc1ccc(Cl)cc1N(C(C)C(=O)NCc1ccc(N(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C20H26ClN3O4S/c1-14(20(25)22-13-15-6-9-17(10-7-15)23(2)3)24(29(5,26)27)18-12-16(21)8-11-19(18)28-4/h6-12,14H,13H2,1-5H3,(H,22,25)
InChIKeyGSDLZSDMXSQFDO-UHFFFAOYSA-N
XLogP2.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 92646323
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-ethylpropanamide
CID 124561251
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 40690950
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
CID 53281553
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 53281375
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 53281524
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 124561296
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)propanamide
CID 53281554
N-[(4-chlorophenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 3715471
(2R)-N-tert-butyl-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanamide
CID 124561278
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 133210611
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125064925

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The IUPAC name of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide (CID 53281583) is 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The canonical SMILES for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide is COc1ccc(Cl)cc1N(C(C)C(=O)NCc1ccc(N(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The InChIKey is GSDLZSDMXSQFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-14(20(25)22-13-15-6-9-17(10-7-15)23(2)3)24(29(5,26)27)18-12-16(21)8-11-19(18)28-4/h6-12,14H,13H2,1-5H3,(H,22,25).
What are the key properties of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide has a molecular weight of 439.97 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 53281583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).