(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide

C19H23IN2O3S — CID 2227673

IUPAC(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C19H23IN2O3S/c1-12-6-8-17(11-13(12)2)22(26(5,24)25)15(4)19(23)21-18-9-7-16(20)10-14(18)3/h6-11,15H,1-5H3,(H,21,23)/t15-/m1/s1
InChIKeySSZHCFKLFIZIMV-OAHLLOKOSA-N
MW486.38 g/mol
LogP4.01
Rot. Bonds5

About (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide (PubChem CID 2227673) has the molecular formula C19H23IN2O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide
PubChem CID2227673
Molecular FormulaC19H23IN2O3S
Molecular Weight486.38 g/mol
Exact Mass486.05
IUPAC Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C19H23IN2O3S/c1-12-6-8-17(11-13(12)2)22(26(5,24)25)15(4)19(23)21-18-9-7-16(20)10-14(18)3/h6-11,15H,1-5H3,(H,21,23)/t15-/m1/s1
InChIKeySSZHCFKLFIZIMV-OAHLLOKOSA-N
XLogP4.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.01
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

N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2943510
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126413955
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylphenyl)propanamide
CID 2973501
N-(3,5-dichlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2964493
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 132664782
2-[[(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-propan-2-ylbenzamide
CID 2231853
(2R)-N-(2,4-dimethylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 124561263
(2R)-N-tert-butyl-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 40603483

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide?
The IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide (CID 2227673) is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide is Cc1ccc(N([C@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1C.
What is the InChIKey of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide?
The InChIKey is SSZHCFKLFIZIMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23IN2O3S/c1-12-6-8-17(11-13(12)2)22(26(5,24)25)15(4)19(23)21-18-9-7-16(20)10-14(18)3/h6-11,15H,1-5H3,(H,21,23)/t15-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide?
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide has a molecular weight of 486.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)propanamide is sourced from PubChem (CID 2227673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).