4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide

C17H13Cl2I2N3O2S — CID 161099049

IUPAC4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide
SMILESNc1ccc(Cl)cc1I.O=S(=O)(Nc1ccc(Cl)cc1I)c1ccccn1
InChIInChI=1S/C11H8ClIN2O2S.C6H5ClIN/c12-8-4-5-10(9(13)7-8)15-18(16,17)11-3-1-2-6-14-11;7-4-1-2-6(9)5(8)3-4/h1-7,15H;1-3H,9H2
InChIKeyUIELBYLPKMLRAK-UHFFFAOYSA-N
MW648.09 g/mol
LogP5.67
Rot. Bonds3

About 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide

4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide (PubChem CID 161099049) has the molecular formula C17H13Cl2I2N3O2S and a molecular weight of 648.09 g/mol. Its IUPAC name is 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide.

Molecular Properties

Compound Name4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide
PubChem CID161099049
Molecular FormulaC17H13Cl2I2N3O2S
Molecular Weight648.09 g/mol
Exact Mass646.82
IUPAC Name4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide
SMILESNc1ccc(Cl)cc1I.O=S(=O)(Nc1ccc(Cl)cc1I)c1ccccn1
InChIInChI=1S/C11H8ClIN2O2S.C6H5ClIN/c12-8-4-5-10(9(13)7-8)15-18(16,17)11-3-1-2-6-14-11;7-4-1-2-6(9)5(8)3-4/h1-7,15H;1-3H,9H2
InChIKeyUIELBYLPKMLRAK-UHFFFAOYSA-N
XLogP5.67
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.09
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide?
The IUPAC name of 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide (CID 161099049) is 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide.
What is the SMILES notation for 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide?
The canonical SMILES for 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide is Nc1ccc(Cl)cc1I.O=S(=O)(Nc1ccc(Cl)cc1I)c1ccccn1.
What is the InChIKey of 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide?
The InChIKey is UIELBYLPKMLRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClIN2O2S.C6H5ClIN/c12-8-4-5-10(9(13)7-8)15-18(16,17)11-3-1-2-6-14-11;7-4-1-2-6(9)5(8)3-4/h1-7,15H;1-3H,9H2.
What are the key properties of 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide?
4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide has a molecular weight of 648.09 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide is sourced from PubChem (CID 161099049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).