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

C16H16ClFIN3O3S — CID 58990822

IUPAC1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(Cl)CC2)cn(C)c1=O
InChIInChI=1S/C16H16ClFIN3O3S/c1-9-14(20-12-4-3-10(19)7-11(12)18)13(8-22(2)15(9)23)21-26(24,25)16(17)5-6-16/h3-4,7-8,20-21H,5-6H2,1-2H3
InChIKeyGGAZDXRREVUQGG-UHFFFAOYSA-N
MW511.74 g/mol
LogP3.65
Rot. Bonds5

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

1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (PubChem CID 58990822) has the molecular formula C16H16ClFIN3O3S and a molecular weight of 511.74 g/mol. Its IUPAC name is 1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
PubChem CID58990822
Molecular FormulaC16H16ClFIN3O3S
Molecular Weight511.74 g/mol
Exact Mass510.96
IUPAC Name1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(Cl)CC2)cn(C)c1=O
InChIInChI=1S/C16H16ClFIN3O3S/c1-9-14(20-12-4-3-10(19)7-11(12)18)13(8-22(2)15(9)23)21-26(24,25)16(17)5-6-16/h3-4,7-8,20-21H,5-6H2,1-2H3
InChIKeyGGAZDXRREVUQGG-UHFFFAOYSA-N
XLogP3.65
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.74
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (CID 58990822) is 1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(Cl)CC2)cn(C)c1=O.
What is the InChIKey of 1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The InChIKey is GGAZDXRREVUQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFIN3O3S/c1-9-14(20-12-4-3-10(19)7-11(12)18)13(8-22(2)15(9)23)21-26(24,25)16(17)5-6-16/h3-4,7-8,20-21H,5-6H2,1-2H3.
What are the key properties of 1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide has a molecular weight of 511.74 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 58990822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).