N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide

C18H15F2IN2O3S — CID 59636578

IUPACN-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
SMILESCc1noc2c(F)c(Cc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)cc12
InChIInChI=1S/C18H15F2IN2O3S/c1-9-13-8-16(23-27(24,25)12-4-5-12)14(17(20)18(13)26-22-9)6-10-2-3-11(21)7-15(10)19/h2-3,7-8,12,23H,4-6H2,1H3
InChIKeyIIAKGYGCDIHHCF-UHFFFAOYSA-N
MW504.30 g/mol
LogP4.51
Rot. Bonds5

About N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide

N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide (PubChem CID 59636578) has the molecular formula C18H15F2IN2O3S and a molecular weight of 504.30 g/mol. Its IUPAC name is N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
PubChem CID59636578
Molecular FormulaC18H15F2IN2O3S
Molecular Weight504.30 g/mol
Exact Mass503.98
IUPAC NameN-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
SMILESCc1noc2c(F)c(Cc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)cc12
InChIInChI=1S/C18H15F2IN2O3S/c1-9-13-8-16(23-27(24,25)12-4-5-12)14(17(20)18(13)26-22-9)6-10-2-3-11(21)7-15(10)19/h2-3,7-8,12,23H,4-6H2,1H3
InChIKeyIIAKGYGCDIHHCF-UHFFFAOYSA-N
XLogP4.51
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]cyclopropanesulfonamide
CID 158457810
N-[7-[(4-bromo-2-chlorophenyl)methyl]-8-fluoroimidazo[1,2-b]pyridazin-6-yl]cyclopropanesulfonamide;N-[7-[(4-bromo-2-chlorophenyl)methyl]-8-fluoroimidazo[1,2-b]pyridazin-6-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide;N-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide;1-(2,3-dihydroxypropyl)-N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropane-1-sulfonamide;N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide;N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 159109299
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide
CID 58133055
N-[7-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl]cyclopropanesulfonamide
CID 58380567
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
N-[3,4-difluoro-2-[[2-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]methyl]phenyl]cyclopropanesulfonamide
CID 58133117
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
8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one
CID 59519475
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide
CID 163679019
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
CID 58133015
N-[8-chloro-7-(2-fluoro-4-iodoanilino)-3-methylimidazo[1,5-a]pyridin-6-yl]cyclopropanesulfonamide
CID 66999055
N-(2-fluoro-4-iodophenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5000852

Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide?
The IUPAC name of N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide (CID 59636578) is N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide is Cc1noc2c(F)c(Cc3ccc(I)cc3F)c(NS(=O)(=O)C3CC3)cc12.
What is the InChIKey of N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide?
The InChIKey is IIAKGYGCDIHHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2IN2O3S/c1-9-13-8-16(23-27(24,25)12-4-5-12)14(17(20)18(13)26-22-9)6-10-2-3-11(21)7-15(10)19/h2-3,7-8,12,23H,4-6H2,1H3.
What are the key properties of N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide?
N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide has a molecular weight of 504.30 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide is sourced from PubChem (CID 59636578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).