N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide

C20H19FIN3O3S — CID 68792846

IUPACN-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(=O)n(C)c2Nc2ccc(I)cc2F)cc1
InChIInChI=1S/C20H19FIN3O3S/c1-12-4-7-15(8-5-12)29(27,28)24-18-10-13(2)20(26)25(3)19(18)23-17-9-6-14(22)11-16(17)21/h4-11,23-24H,1-3H3
InChIKeyXMIHZPZHLGUPSZ-UHFFFAOYSA-N
MW527.36 g/mol
LogP4.29
Rot. Bonds5

About N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide

N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 68792846) has the molecular formula C20H19FIN3O3S and a molecular weight of 527.36 g/mol. Its IUPAC name is N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide
PubChem CID68792846
Molecular FormulaC20H19FIN3O3S
Molecular Weight527.36 g/mol
Exact Mass527.02
IUPAC NameN-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(=O)n(C)c2Nc2ccc(I)cc2F)cc1
InChIInChI=1S/C20H19FIN3O3S/c1-12-4-7-15(8-5-12)29(27,28)24-18-10-13(2)20(26)25(3)19(18)23-17-9-6-14(22)11-16(17)21/h4-11,23-24H,1-3H3
InChIKeyXMIHZPZHLGUPSZ-UHFFFAOYSA-N
XLogP4.29
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]butane-1-sulfonamide
CID 70828436
1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
2-(3,4-dimethoxyphenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 68794811
N-[2-(2-chloro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]thiophene-2-sulfonamide
CID 68794347
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 68796063
2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492
2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 163948649
5-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]-6-(2,4-difluoroanilino)-1,3-dimethylpyridin-2-one
CID 163988544
N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-5-propyl-3-pyridinyl]cyclobutanesulfonamide
CID 90047945
N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide
CID 114259559
N-(3-fluoro-2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 169372704

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide (CID 68792846) is N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C)c(=O)n(C)c2Nc2ccc(I)cc2F)cc1.
What is the InChIKey of N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide?
The InChIKey is XMIHZPZHLGUPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FIN3O3S/c1-12-4-7-15(8-5-12)29(27,28)24-18-10-13(2)20(26)25(3)19(18)23-17-9-6-14(22)11-16(17)21/h4-11,23-24H,1-3H3.
What are the key properties of N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide?
N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 527.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 68792846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).