3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide

C35H37FIN3O6S — CID 67345136

IUPAC3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2CC(C(COCc3ccccc3)COCc3ccccc3)C2)c2n(c1=O)CCO2
InChIInChI=1S/C35H37FIN3O6S/c1-23-32(38-31-13-12-28(37)18-30(31)36)33(35-40(34(23)41)14-15-46-35)39-47(42,43)29-16-26(17-29)27(21-44-19-24-8-4-2-5-9-24)22-45-20-25-10-6-3-7-11-25/h2-13,18,26-27,29,38-39H,14-17,19-22H2,1H3
InChIKeyJJRKGNFROUPRNQ-UHFFFAOYSA-N
MW773.67 g/mol
LogP6.61
Rot. Bonds14

About 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide

3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide (PubChem CID 67345136) has the molecular formula C35H37FIN3O6S and a molecular weight of 773.67 g/mol. Its IUPAC name is 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide.

Molecular Properties

Compound Name3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide
PubChem CID67345136
Molecular FormulaC35H37FIN3O6S
Molecular Weight773.67 g/mol
Exact Mass773.14
IUPAC Name3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2CC(C(COCc3ccccc3)COCc3ccccc3)C2)c2n(c1=O)CCO2
InChIInChI=1S/C35H37FIN3O6S/c1-23-32(38-31-13-12-28(37)18-30(31)36)33(35-40(34(23)41)14-15-46-35)39-47(42,43)29-16-26(17-29)27(21-44-19-24-8-4-2-5-9-24)22-45-20-25-10-6-3-7-11-25/h2-13,18,26-27,29,38-39H,14-17,19-22H2,1H3
InChIKeyJJRKGNFROUPRNQ-UHFFFAOYSA-N
XLogP6.61
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.67
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-1-(hydroxymethyl)cyclopropane-1-sulfonamide
CID 52934559
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxy-5-methylphenyl]cyclobutanesulfonamide
CID 163679019
N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide
CID 146543727
N-[7-[(2-fluoro-4-iodophenyl)methyl]-6-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl]cyclopropanesulfonamide
CID 58380567
4-(2-fluoro-4-iodoanilino)-1,3,5-trimethylpyridin-2-one
CID 122606005
N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-fluorophenyl)cyclopropane-1-sulfonamide
CID 68794341
N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide
CID 68796586
N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide
CID 135210935
1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methylcyclopropanesulfonamide
CID 53492153
tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid
CID 67073964
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 16666565

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide?
The IUPAC name of 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide (CID 67345136) is 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide.
What is the SMILES notation for 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide?
The canonical SMILES for 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide is Cc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2CC(C(COCc3ccccc3)COCc3ccccc3)C2)c2n(c1=O)CCO2.
What is the InChIKey of 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide?
The InChIKey is JJRKGNFROUPRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FIN3O6S/c1-23-32(38-31-13-12-28(37)18-30(31)36)33(35-40(34(23)41)14-15-46-35)39-47(42,43)29-16-26(17-29)27(21-44-19-24-8-4-2-5-9-24)22-45-20-25-10-6-3-7-11-25/h2-13,18,26-27,29,38-39H,14-17,19-22H2,1H3.
What are the key properties of 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide?
3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide has a molecular weight of 773.67 g/mol, XLogP of 6.61, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide is sourced from PubChem (CID 67345136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).