N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide

C23H22F2IN3O4S — CID 68794341

IUPACN-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide
SMILESCOc1c(NS(=O)(=O)C2CC2c2cccc(F)c2)c(Nc2ccc(I)cc2F)n(C)c(=O)c1C
InChIInChI=1S/C23H22F2IN3O4S/c1-12-21(33-3)20(22(29(2)23(12)30)27-18-8-7-15(26)10-17(18)25)28-34(31,32)19-11-16(19)13-5-4-6-14(24)9-13/h4-10,16,19,27-28H,11H2,1-3H3
InChIKeyKKVUFZQWKXQVNW-UHFFFAOYSA-N
MW601.41 g/mol
LogP4.63
Rot. Bonds7

About N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide

N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide (PubChem CID 68794341) has the molecular formula C23H22F2IN3O4S and a molecular weight of 601.41 g/mol. Its IUPAC name is N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide
PubChem CID68794341
Molecular FormulaC23H22F2IN3O4S
Molecular Weight601.41 g/mol
Exact Mass601.03
IUPAC NameN-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide
SMILESCOc1c(NS(=O)(=O)C2CC2c2cccc(F)c2)c(Nc2ccc(I)cc2F)n(C)c(=O)c1C
InChIInChI=1S/C23H22F2IN3O4S/c1-12-21(33-3)20(22(29(2)23(12)30)27-18-8-7-15(26)10-17(18)25)28-34(31,32)19-11-16(19)13-5-4-6-14(24)9-13/h4-10,16,19,27-28H,11H2,1-3H3
InChIKeyKKVUFZQWKXQVNW-UHFFFAOYSA-N
XLogP4.63
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.41
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 68794811
2-(4-chlorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 70828376
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 68796063
N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide
CID 68796586
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide
CID 163679019
N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 170385445
N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-4-[[3-methoxy-2-(methylsulfamoylamino)-4-pyridinyl]oxy]-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 170385426
4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 170385424
N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-5-propyl-3-pyridinyl]cyclobutanesulfonamide
CID 90047945
2-(2,4-dichlorophenyl)-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
CID 70828478
2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 163948649
3-cyclopropyl-1-(3-ethylsulfonylphenyl)-5-(2-fluoro-4-iodoanilino)-2-hydroxy-6,8-dimethyl-2H-pyrido[4,3-d]pyrimidine-4,7-dione
CID 146528033

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide (CID 68794341) is N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide is COc1c(NS(=O)(=O)C2CC2c2cccc(F)c2)c(Nc2ccc(I)cc2F)n(C)c(=O)c1C.
What is the InChIKey of N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide?
The InChIKey is KKVUFZQWKXQVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2IN3O4S/c1-12-21(33-3)20(22(29(2)23(12)30)27-18-8-7-15(26)10-17(18)25)28-34(31,32)19-11-16(19)13-5-4-6-14(24)9-13/h4-10,16,19,27-28H,11H2,1-3H3.
What are the key properties of N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide?
N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide has a molecular weight of 601.41 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 68794341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).