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

C20H18F2IN3O3S — CID 59519433

IUPACN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCC1(S(=O)(=O)Nc2cc3c(C)noc3c(F)c2Nc2ccc(I)cc2F)CC1
InChIInChI=1S/C20H18F2IN3O3S/c1-3-6-20(7-8-20)30(27,28)26-16-10-13-11(2)25-29-19(13)17(22)18(16)24-15-5-4-12(23)9-14(15)21/h3-5,9-10,24,26H,1,6-8H2,2H3
InChIKeyYZTHOSKHSZIGMA-UHFFFAOYSA-N
MW545.35 g/mol
LogP5.61
Rot. Bonds7

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

N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide (PubChem CID 59519433) has the molecular formula C20H18F2IN3O3S and a molecular weight of 545.35 g/mol. Its IUPAC name is N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide
PubChem CID59519433
Molecular FormulaC20H18F2IN3O3S
Molecular Weight545.35 g/mol
Exact Mass545.01
IUPAC NameN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCC1(S(=O)(=O)Nc2cc3c(C)noc3c(F)c2Nc2ccc(I)cc2F)CC1
InChIInChI=1S/C20H18F2IN3O3S/c1-3-6-20(7-8-20)30(27,28)26-16-10-13-11(2)25-29-19(13)17(22)18(16)24-15-5-4-12(23)9-14(15)21/h3-5,9-10,24,26H,1,6-8H2,2H3
InChIKeyYZTHOSKHSZIGMA-UHFFFAOYSA-N
XLogP5.61
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.35
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylcyclopropane-1-sulfonamide?
The IUPAC name of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide (CID 59519433) is N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide.
What is the SMILES notation for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The canonical SMILES for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide is C=CCC1(S(=O)(=O)Nc2cc3c(C)noc3c(F)c2Nc2ccc(I)cc2F)CC1.
What is the InChIKey of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The InChIKey is YZTHOSKHSZIGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2IN3O3S/c1-3-6-20(7-8-20)30(27,28)26-16-10-13-11(2)25-29-19(13)17(22)18(16)24-15-5-4-12(23)9-14(15)21/h3-5,9-10,24,26H,1,6-8H2,2H3.
What are the key properties of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide?
N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methyl-1,2-benzoxazol-5-yl]-1-prop-2-enylcyclopropane-1-sulfonamide has a molecular weight of 545.35 g/mol, XLogP of 5.61, 7 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]-1-prop-2-enylcyclopropane-1-sulfonamide is sourced from PubChem (CID 59519433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).