N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide

C20H18F3IN2O5S — CID 53241675

IUPACN-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESO=S(=O)(Nc1c(Nc2ccc(I)cc2F)c(F)c(F)c2ccoc12)C1(CC(O)CO)CC1
InChIInChI=1S/C20H18F3IN2O5S/c21-13-7-10(24)1-2-14(13)25-17-16(23)15(22)12-3-6-31-19(12)18(17)26-32(29,30)20(4-5-20)8-11(28)9-27/h1-3,6-7,11,25-28H,4-5,8-9H2
InChIKeyMPSSHJVKHWQSCP-UHFFFAOYSA-N
MW582.34 g/mol
LogP4.22
Rot. Bonds8

About N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide

N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 53241675) has the molecular formula C20H18F3IN2O5S and a molecular weight of 582.34 g/mol. Its IUPAC name is N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
PubChem CID53241675
Molecular FormulaC20H18F3IN2O5S
Molecular Weight582.34 g/mol
Exact Mass581.99
IUPAC NameN-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESO=S(=O)(Nc1c(Nc2ccc(I)cc2F)c(F)c(F)c2ccoc12)C1(CC(O)CO)CC1
InChIInChI=1S/C20H18F3IN2O5S/c21-13-7-10(24)1-2-14(13)25-17-16(23)15(22)12-3-6-31-19(12)18(17)26-32(29,30)20(4-5-20)8-11(28)9-27/h1-3,6-7,11,25-28H,4-5,8-9H2
InChIKeyMPSSHJVKHWQSCP-UHFFFAOYSA-N
XLogP4.22
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.34
LogP ≤ 54.22
H-Bond Donors ≤ 54
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-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (CID 53241675) is N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is O=S(=O)(Nc1c(Nc2ccc(I)cc2F)c(F)c(F)c2ccoc12)C1(CC(O)CO)CC1.
What is the InChIKey of N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The InChIKey is MPSSHJVKHWQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3IN2O5S/c21-13-7-10(24)1-2-14(13)25-17-16(23)15(22)12-3-6-31-19(12)18(17)26-32(29,30)20(4-5-20)8-11(28)9-27/h1-3,6-7,11,25-28H,4-5,8-9H2.
What are the key properties of N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 582.34 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-difluoro-6-(2-fluoro-4-iodoanilino)-1-benzofuran-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 53241675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).