(2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide

C17H19IN2O4S — CID 998779

IUPAC(2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H19IN2O4S/c1-12(17(21)19-14-6-4-13(18)5-7-14)20(25(3,22)23)15-8-10-16(24-2)11-9-15/h4-12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyUBXZBTSXMGVVLJ-LBPRGKRZSA-N
MW474.32 g/mol
LogP3.09
Rot. Bonds6

About (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide

(2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 998779) has the molecular formula C17H19IN2O4S and a molecular weight of 474.32 g/mol. Its IUPAC name is (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID998779
Molecular FormulaC17H19IN2O4S
Molecular Weight474.32 g/mol
Exact Mass474.01
IUPAC Name(2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H19IN2O4S/c1-12(17(21)19-14-6-4-13(18)5-7-14)20(25(3,22)23)15-8-10-16(24-2)11-9-15/h4-12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyUBXZBTSXMGVVLJ-LBPRGKRZSA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315154
(2R)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315152
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-iodophenyl)propanamide
CID 1289518
2-(4-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 43882438
(2R)-N-(3,5-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1131201
(2R)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 27059928
(2R)-N-(4-butylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2207210
(2S)-N-(3,5-dichlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1095129
N-(4-bromo-3-methylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2899883
(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1297089
(2R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94864617
N-(1-hydrazinyl-1-oxopropan-2-yl)-N-(4-methoxyphenyl)methanesulfonamide
CID 91671599

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 998779) is (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide is COc1ccc(N([C@@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is UBXZBTSXMGVVLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19IN2O4S/c1-12(17(21)19-14-6-4-13(18)5-7-14)20(25(3,22)23)15-8-10-16(24-2)11-9-15/h4-12H,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 474.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 998779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).