N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide

C17H19IN2O3S — CID 2943510

IUPACN-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
SMILESCc1cc(I)ccc1NC(=O)C(C)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H19IN2O3S/c1-12-11-14(18)9-10-16(12)19-17(21)13(2)20(24(3,22)23)15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,19,21)
InChIKeyAGKOUCGKCPPMJB-UHFFFAOYSA-N
MW458.32 g/mol
LogP3.39
Rot. Bonds5

About N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide

N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide (PubChem CID 2943510) has the molecular formula C17H19IN2O3S and a molecular weight of 458.32 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
PubChem CID2943510
Molecular FormulaC17H19IN2O3S
Molecular Weight458.32 g/mol
Exact Mass458.02
IUPAC NameN-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
SMILESCc1cc(I)ccc1NC(=O)C(C)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H19IN2O3S/c1-12-11-14(18)9-10-16(12)19-17(21)13(2)20(24(3,22)23)15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,19,21)
InChIKeyAGKOUCGKCPPMJB-UHFFFAOYSA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide
CID 2227673
N-(5-chloro-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2913752
(2S)-2-(N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126136461
(2R)-N-(2,4-dimethylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 124561263
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 124561308
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 124561242
2-(3-chloro-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 53281520
N-(2,4-dimethylphenyl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132656635
N-(1,5-dimethylpyrazol-4-yl)-2-(N-methylsulfonylanilino)propanamide
CID 134704812
2-(4-chloro-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide
CID 2984578
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide
CID 2967366
2-[[(2R)-2-(N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 124581512

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide (CID 2943510) is N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide is Cc1cc(I)ccc1NC(=O)C(C)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is AGKOUCGKCPPMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O3S/c1-12-11-14(18)9-10-16(12)19-17(21)13(2)20(24(3,22)23)15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,19,21).
What are the key properties of N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide?
N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 458.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 2943510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).