2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide

C14H13F3IN2O6S- — CID 162466909

IUPAC2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
SMILESC=CCOC(=O)Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I
InChIInChI=1S/C14H13F3IN2O6S/c1-2-6-26-13(22)20-11-4-3-9(8-10(11)18)12(21)25-7-5-19-27(23,24)14(15,16)17/h2-4,8H,1,5-7H2,(H,20,21,22)/q-1
InChIKeySHWTXDZFQSNLDL-UHFFFAOYSA-N
MW521.23 g/mol
LogP3.41
Rot. Bonds8

About 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide

2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide (PubChem CID 162466909) has the molecular formula C14H13F3IN2O6S- and a molecular weight of 521.23 g/mol. Its IUPAC name is 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
PubChem CID162466909
Molecular FormulaC14H13F3IN2O6S-
Molecular Weight521.23 g/mol
Exact Mass520.95
IUPAC Name2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
SMILESC=CCOC(=O)Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I
InChIInChI=1S/C14H13F3IN2O6S/c1-2-6-26-13(22)20-11-4-3-9(8-10(11)18)12(21)25-7-5-19-27(23,24)14(15,16)17/h2-4,8H,1,5-7H2,(H,20,21,22)/q-1
InChIKeySHWTXDZFQSNLDL-UHFFFAOYSA-N
XLogP3.41
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466851
prop-2-enyl N-(2-iodo-4-methylphenyl)carbamate
CID 6426310
2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466929
2-(2-acetyloxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;bis(2-(3,5-diiodo-2-methoxybenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide);2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-iodobenzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide
CID 163821820
CID 158038663
CID 158038663
1,1-difluoro-2-[[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]amino]ethanesulfonic acid
CID 167388487
4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167734701
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
2-(2-acetyloxy-4-iodobenzoyl)oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethanesulfonate;2-[3-iodo-4-(phenylmethoxycarbonylamino)benzoyl]oxyethanesulfonate;2-(4-iodo-2-propanoyloxybenzoyl)oxyethanesulfonate
CID 165082975
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 168521522
prop-2-enyl N-(2,4-dimethoxyphenyl)carbamate
CID 91737375

Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide (CID 162466909) is 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide is C=CCOC(=O)Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I.
What is the InChIKey of 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is SHWTXDZFQSNLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3IN2O6S/c1-2-6-26-13(22)20-11-4-3-9(8-10(11)18)12(21)25-7-5-19-27(23,24)14(15,16)17/h2-4,8H,1,5-7H2,(H,20,21,22)/q-1.
What are the key properties of 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide?
2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 521.23 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-4-(prop-2-enoxycarbonylamino)benzoyl]oxyethyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 162466909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).