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

C18H21FIN3O4S — CID 24759453

IUPACN-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CCCO)CC2)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C18H21FIN3O4S/c1-23-11-16(22-28(26,27)18(6-7-18)5-2-8-24)15(10-17(23)25)21-14-4-3-12(20)9-13(14)19/h3-4,9-11,21-22,24H,2,5-8H2,1H3
InChIKeyNPDSFBHDNKJOBM-UHFFFAOYSA-N
MW521.35 g/mol
LogP2.92
Rot. Bonds8

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

N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 24759453) has the molecular formula C18H21FIN3O4S and a molecular weight of 521.35 g/mol. Its IUPAC name is N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
PubChem CID24759453
Molecular FormulaC18H21FIN3O4S
Molecular Weight521.35 g/mol
Exact Mass521.03
IUPAC NameN-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CCCO)CC2)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C18H21FIN3O4S/c1-23-11-16(22-28(26,27)18(6-7-18)5-2-8-24)15(10-17(23)25)21-14-4-3-12(20)9-13(14)19/h3-4,9-11,21-22,24H,2,5-8H2,1H3
InChIKeyNPDSFBHDNKJOBM-UHFFFAOYSA-N
XLogP2.92
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 52.92
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-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide (CID 24759453) is N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide is Cn1cc(NS(=O)(=O)C2(CCCO)CC2)c(Nc2ccc(I)cc2F)cc1=O.
What is the InChIKey of N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?
The InChIKey is NPDSFBHDNKJOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FIN3O4S/c1-23-11-16(22-28(26,27)18(6-7-18)5-2-8-24)15(10-17(23)25)21-14-4-3-12(20)9-13(14)19/h3-4,9-11,21-22,24H,2,5-8H2,1H3.
What are the key properties of N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide?
N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 521.35 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 24759453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).