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

C19H18F2IN3O4S — CID 25160596

IUPACN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO)CC3)cc12
InChIInChI=1S/C19H18F2IN3O4S/c1-10-12-9-15(25-30(27,28)19(4-5-19)6-7-26)17(16(21)18(12)29-24-10)23-14-3-2-11(22)8-13(14)20/h2-3,8-9,23,25-26H,4-7H2,1H3
InChIKeyRGPWNUYDTRLSOO-UHFFFAOYSA-N
MW549.34 g/mol
LogP4.42
Rot. Bonds7

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

N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 25160596) has the molecular formula C19H18F2IN3O4S and a molecular weight of 549.34 g/mol. Its IUPAC name is N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID25160596
Molecular FormulaC19H18F2IN3O4S
Molecular Weight549.34 g/mol
Exact Mass549.00
IUPAC NameN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO)CC3)cc12
InChIInChI=1S/C19H18F2IN3O4S/c1-10-12-9-15(25-30(27,28)19(4-5-19)6-7-26)17(16(21)18(12)29-24-10)23-14-3-2-11(22)8-13(14)20/h2-3,8-9,23,25-26H,4-7H2,1H3
InChIKeyRGPWNUYDTRLSOO-UHFFFAOYSA-N
XLogP4.42
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.34
LogP ≤ 54.42
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-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 25160596) is N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO)CC3)cc12.
What is the InChIKey of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is RGPWNUYDTRLSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2IN3O4S/c1-10-12-9-15(25-30(27,28)19(4-5-19)6-7-26)17(16(21)18(12)29-24-10)23-14-3-2-11(22)8-13(14)20/h2-3,8-9,23,25-26H,4-7H2,1H3.
What are the key properties of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 549.34 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 25160596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).