1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide

C24H35FIN3O4SSi — CID 58990827

IUPAC1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CCO[Si](C)(C)C(C)(C)C)CC2)cn(C)c1=O
InChIInChI=1S/C24H35FIN3O4SSi/c1-16-21(27-19-9-8-17(26)14-18(19)25)20(15-29(5)22(16)30)28-34(31,32)24(10-11-24)12-13-33-35(6,7)23(2,3)4/h8-9,14-15,27-28H,10-13H2,1-7H3
InChIKeyHXDNQBKDDREMPB-UHFFFAOYSA-N
MW635.62 g/mol
LogP5.87
Rot. Bonds9

About 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (PubChem CID 58990827) has the molecular formula C24H35FIN3O4SSi and a molecular weight of 635.62 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
PubChem CID58990827
Molecular FormulaC24H35FIN3O4SSi
Molecular Weight635.62 g/mol
Exact Mass635.11
IUPAC Name1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CCO[Si](C)(C)C(C)(C)C)CC2)cn(C)c1=O
InChIInChI=1S/C24H35FIN3O4SSi/c1-16-21(27-19-9-8-17(26)14-18(19)25)20(15-29(5)22(16)30)28-34(31,32)24(10-11-24)12-13-33-35(6,7)23(2,3)4/h8-9,14-15,27-28H,10-13H2,1-7H3
InChIKeyHXDNQBKDDREMPB-UHFFFAOYSA-N
XLogP5.87
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.62
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (CID 58990827) is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CCO[Si](C)(C)C(C)(C)C)CC2)cn(C)c1=O.
What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The InChIKey is HXDNQBKDDREMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FIN3O4SSi/c1-16-21(27-19-9-8-17(26)14-18(19)25)20(15-29(5)22(16)30)28-34(31,32)24(10-11-24)12-13-33-35(6,7)23(2,3)4/h8-9,14-15,27-28H,10-13H2,1-7H3.
What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide has a molecular weight of 635.62 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 58990827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).