propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate

C17H17IN2O6S — CID 50890729

IUPACpropan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1ccccc1I)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17IN2O6S/c1-12(2)26-17(21)11-19(14-8-4-3-7-13(14)18)27(24,25)16-10-6-5-9-15(16)20(22)23/h3-10,12H,11H2,1-2H3
InChIKeyQXMPRNIADXIDKK-UHFFFAOYSA-N
MW504.30 g/mol
LogP3.35
Rot. Bonds7

About propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate

propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate (PubChem CID 50890729) has the molecular formula C17H17IN2O6S and a molecular weight of 504.30 g/mol. Its IUPAC name is propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate
PubChem CID50890729
Molecular FormulaC17H17IN2O6S
Molecular Weight504.30 g/mol
Exact Mass503.99
IUPAC Namepropan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1ccccc1I)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17IN2O6S/c1-12(2)26-17(21)11-19(14-8-4-3-7-13(14)18)27(24,25)16-10-6-5-9-15(16)20(22)23/h3-10,12H,11H2,1-2H3
InChIKeyQXMPRNIADXIDKK-UHFFFAOYSA-N
XLogP3.35
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890075
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
CID 50894406
propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
CID 50890112
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890942
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
CID 50889568

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate (CID 50890729) is propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate is CC(C)OC(=O)CN(c1ccccc1I)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is QXMPRNIADXIDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O6S/c1-12(2)26-17(21)11-19(14-8-4-3-7-13(14)18)27(24,25)16-10-6-5-9-15(16)20(22)23/h3-10,12H,11H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate?
propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 504.30 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50890729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).