N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide

C17H18ClFIN3O4S — CID 46916492

IUPACN-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CCO)CC2)cc(Cl)c1=O
InChIInChI=1S/C17H18ClFIN3O4S/c1-23-15(21-13-3-2-10(20)8-12(13)19)14(9-11(18)16(23)25)22-28(26,27)17(4-5-17)6-7-24/h2-3,8-9,21-22,24H,4-7H2,1H3
InChIKeyVHYOOZUKBQQNGU-UHFFFAOYSA-N
MW541.77 g/mol
LogP3.18
Rot. Bonds7

About N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide

N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 46916492) has the molecular formula C17H18ClFIN3O4S and a molecular weight of 541.77 g/mol. Its IUPAC name is N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID46916492
Molecular FormulaC17H18ClFIN3O4S
Molecular Weight541.77 g/mol
Exact Mass540.97
IUPAC NameN-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CCO)CC2)cc(Cl)c1=O
InChIInChI=1S/C17H18ClFIN3O4S/c1-23-15(21-13-3-2-10(20)8-12(13)19)14(9-11(18)16(23)25)22-28(26,27)17(4-5-17)6-7-24/h2-3,8-9,21-22,24H,4-7H2,1H3
InChIKeyVHYOOZUKBQQNGU-UHFFFAOYSA-N
XLogP3.18
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.77
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 46916492) is N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cn1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CCO)CC2)cc(Cl)c1=O.
What is the InChIKey of N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is VHYOOZUKBQQNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFIN3O4S/c1-23-15(21-13-3-2-10(20)8-12(13)19)14(9-11(18)16(23)25)22-28(26,27)17(4-5-17)6-7-24/h2-3,8-9,21-22,24H,4-7H2,1H3.
What are the key properties of N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 541.77 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 46916492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).