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

C17H13F2IN2O3S — CID 158457810

IUPACN-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1cc2ocnc2c(F)c1Cc1ccc(I)cc1F)C1CC1
InChIInChI=1S/C17H13F2IN2O3S/c18-13-6-10(20)2-1-9(13)5-12-14(22-26(23,24)11-3-4-11)7-15-17(16(12)19)21-8-25-15/h1-2,6-8,11,22H,3-5H2
InChIKeyNWBQNPLIEPZVJA-UHFFFAOYSA-N
MW490.27 g/mol
LogP4.21
Rot. Bonds5

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

N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide (PubChem CID 158457810) has the molecular formula C17H13F2IN2O3S and a molecular weight of 490.27 g/mol. Its IUPAC name is N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide
PubChem CID158457810
Molecular FormulaC17H13F2IN2O3S
Molecular Weight490.27 g/mol
Exact Mass489.97
IUPAC NameN-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1cc2ocnc2c(F)c1Cc1ccc(I)cc1F)C1CC1
InChIInChI=1S/C17H13F2IN2O3S/c18-13-6-10(20)2-1-9(13)5-12-14(22-26(23,24)11-3-4-11)7-15-17(16(12)19)21-8-25-15/h1-2,6-8,11,22H,3-5H2
InChIKeyNWBQNPLIEPZVJA-UHFFFAOYSA-N
XLogP4.21
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
CID 59636578
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide
CID 58133055
1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
CID 148535878
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362
N-[3,4-difluoro-2-[[2-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]methyl]phenyl]cyclopropanesulfonamide
CID 58133117
N-[7-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl]cyclopropanesulfonamide
CID 58380567
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
N-[5-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]cyclopropanesulfonamide;N-[5-ethyl-2-[(2-fluoro-4-methylphenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide;methane
CID 160983501
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]cyclopropane-1-sulfonamide
CID 58133010
N-[2-(aminomethyl)-4-fluorophenyl]cyclopropanesulfonamide
CID 82014016
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
CID 58133015

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide?
The IUPAC name of N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide (CID 158457810) is N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide is O=S(=O)(Nc1cc2ocnc2c(F)c1Cc1ccc(I)cc1F)C1CC1.
What is the InChIKey of N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide?
The InChIKey is NWBQNPLIEPZVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2IN2O3S/c18-13-6-10(20)2-1-9(13)5-12-14(22-26(23,24)11-3-4-11)7-15-17(16(12)19)21-8-25-15/h1-2,6-8,11,22H,3-5H2.
What are the key properties of N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide?
N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide has a molecular weight of 490.27 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide is sourced from PubChem (CID 158457810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).