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

C20H20F2IN3O5S — CID 24860553

IUPAC1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide
SMILESCc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CC(O)CO)CC3)cc12
InChIInChI=1S/C20H20F2IN3O5S/c1-10-13-7-16(26-32(29,30)20(4-5-20)8-12(28)9-27)18(17(22)19(13)31-25-10)24-15-3-2-11(23)6-14(15)21/h2-3,6-7,12,24,26-28H,4-5,8-9H2,1H3
InChIKeyIPOORXIGISWGLL-UHFFFAOYSA-N
MW579.36 g/mol
LogP3.78
Rot. Bonds8

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

1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide (PubChem CID 24860553) has the molecular formula C20H20F2IN3O5S and a molecular weight of 579.36 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide
PubChem CID24860553
Molecular FormulaC20H20F2IN3O5S
Molecular Weight579.36 g/mol
Exact Mass579.01
IUPAC Name1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide
SMILESCc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CC(O)CO)CC3)cc12
InChIInChI=1S/C20H20F2IN3O5S/c1-10-13-7-16(26-32(29,30)20(4-5-20)8-12(28)9-27)18(17(22)19(13)31-25-10)24-15-3-2-11(23)6-14(15)21/h2-3,6-7,12,24,26-28H,4-5,8-9H2,1H3
InChIKeyIPOORXIGISWGLL-UHFFFAOYSA-N
XLogP3.78
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.36
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide (CID 24860553) is 1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide is Cc1noc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CC(O)CO)CC3)cc12.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide?
The InChIKey is IPOORXIGISWGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2IN3O5S/c1-10-13-7-16(26-32(29,30)20(4-5-20)8-12(28)9-27)18(17(22)19(13)31-25-10)24-15-3-2-11(23)6-14(15)21/h2-3,6-7,12,24,26-28H,4-5,8-9H2,1H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide?
1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide has a molecular weight of 579.36 g/mol, XLogP of 3.78, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 24860553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).