N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide

C17H14F2IN3O3S — CID 25160470

IUPACN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
SMILESCc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)cc12
InChIInChI=1S/C17H14F2IN3O3S/c1-8-11-7-14(23-27(24,25)10-3-4-10)16(15(19)17(11)26-22-8)21-13-5-2-9(20)6-12(13)18/h2,5-7,10,21,23H,3-4H2,1H3
InChIKeyTWRYYMHVRLASKM-UHFFFAOYSA-N
MW505.28 g/mol
LogP4.67
Rot. Bonds5

About N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide

N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide (PubChem CID 25160470) has the molecular formula C17H14F2IN3O3S and a molecular weight of 505.28 g/mol. Its IUPAC name is N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
PubChem CID25160470
Molecular FormulaC17H14F2IN3O3S
Molecular Weight505.28 g/mol
Exact Mass504.98
IUPAC NameN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
SMILESCc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)cc12
InChIInChI=1S/C17H14F2IN3O3S/c1-8-11-7-14(23-27(24,25)10-3-4-10)16(15(19)17(11)26-22-8)21-13-5-2-9(20)6-12(13)18/h2,5-7,10,21,23H,3-4H2,1H3
InChIKeyTWRYYMHVRLASKM-UHFFFAOYSA-N
XLogP4.67
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.28
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide?
The IUPAC name of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide (CID 25160470) is N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide is Cc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)cc12.
What is the InChIKey of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide?
The InChIKey is TWRYYMHVRLASKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2IN3O3S/c1-8-11-7-14(23-27(24,25)10-3-4-10)16(15(19)17(11)26-22-8)21-13-5-2-9(20)6-12(13)18/h2,5-7,10,21,23H,3-4H2,1H3.
What are the key properties of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide?
N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide has a molecular weight of 505.28 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide is sourced from PubChem (CID 25160470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).