tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate

C19H23IN2O5S — CID 58936512

IUPACtert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cccc(NS(=O)(=O)Cc2ccc(I)cc2)c1=O
InChIInChI=1S/C19H23IN2O5S/c1-13(18(24)27-19(2,3)4)22-11-5-6-16(17(22)23)21-28(25,26)12-14-7-9-15(20)10-8-14/h5-11,13,21H,12H2,1-4H3
InChIKeyBLEJIFMFYIOJIJ-UHFFFAOYSA-N
MW518.37 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate

tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate (PubChem CID 58936512) has the molecular formula C19H23IN2O5S and a molecular weight of 518.37 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate
PubChem CID58936512
Molecular FormulaC19H23IN2O5S
Molecular Weight518.37 g/mol
Exact Mass518.04
IUPAC Nametert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cccc(NS(=O)(=O)Cc2ccc(I)cc2)c1=O
InChIInChI=1S/C19H23IN2O5S/c1-13(18(24)27-19(2,3)4)22-11-5-6-16(17(22)23)21-28(25,26)12-14-7-9-15(20)10-8-14/h5-11,13,21H,12H2,1-4H3
InChIKeyBLEJIFMFYIOJIJ-UHFFFAOYSA-N
XLogP3.30
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid
CID 58936521
tert-butyl (2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-phenylpropanoate
CID 58674951
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
CID 66854688
2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
CID 86760720
tert-butyl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate
CID 58674957
tert-butyl 2-(4-iodophenoxy)propanoate
CID 66338461
tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
CID 90397184
N-(2-iodophenyl)-1-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 106030313
2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170073443
tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate?
The IUPAC name of tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate (CID 58936512) is tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate is CC(C(=O)OC(C)(C)C)n1cccc(NS(=O)(=O)Cc2ccc(I)cc2)c1=O.
What is the InChIKey of tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate?
The InChIKey is BLEJIFMFYIOJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN2O5S/c1-13(18(24)27-19(2,3)4)22-11-5-6-16(17(22)23)21-28(25,26)12-14-7-9-15(20)10-8-14/h5-11,13,21H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate?
tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate has a molecular weight of 518.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoate is sourced from PubChem (CID 58936512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).