tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate

C23H29FIN3O6S — CID 66701633

IUPACtert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate
SMILESCc1cc(NS(=O)(=O)C2(CCO)CC2)c(N(C(=O)OC(C)(C)C)c2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C23H29FIN3O6S/c1-14-12-17(26-35(32,33)23(8-9-23)10-11-29)19(27(5)20(14)30)28(21(31)34-22(2,3)4)18-7-6-15(25)13-16(18)24/h6-7,12-13,26,29H,8-11H2,1-5H3
InChIKeyWLTIWBXISJAXFL-UHFFFAOYSA-N
MW621.47 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate

tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate (PubChem CID 66701633) has the molecular formula C23H29FIN3O6S and a molecular weight of 621.47 g/mol. Its IUPAC name is tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate
PubChem CID66701633
Molecular FormulaC23H29FIN3O6S
Molecular Weight621.47 g/mol
Exact Mass621.08
IUPAC Nametert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate
SMILESCc1cc(NS(=O)(=O)C2(CCO)CC2)c(N(C(=O)OC(C)(C)C)c2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C23H29FIN3O6S/c1-14-12-17(26-35(32,33)23(8-9-23)10-11-29)19(27(5)20(14)30)28(21(31)34-22(2,3)4)18-7-6-15(25)13-16(18)24/h6-7,12-13,26,29H,8-11H2,1-5H3
InChIKeyWLTIWBXISJAXFL-UHFFFAOYSA-N
XLogP4.17
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
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 tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate (CID 66701633) is tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate is Cc1cc(NS(=O)(=O)C2(CCO)CC2)c(N(C(=O)OC(C)(C)C)c2ccc(I)cc2F)n(C)c1=O.
What is the InChIKey of tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate?
The InChIKey is WLTIWBXISJAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FIN3O6S/c1-14-12-17(26-35(32,33)23(8-9-23)10-11-29)19(27(5)20(14)30)28(21(31)34-22(2,3)4)18-7-6-15(25)13-16(18)24/h6-7,12-13,26,29H,8-11H2,1-5H3.
What are the key properties of tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate?
tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate has a molecular weight of 621.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoro-4-iodophenyl)-N-[3-[[1-(2-hydroxyethyl)cyclopropyl]sulfonylamino]-1,5-dimethyl-6-oxo-2-pyridinyl]carbamate is sourced from PubChem (CID 66701633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).