N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide

C11H9F3INO3S — CID 10862682

IUPACN-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC/C(I)=C\S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3INO3S/c12-11(13,14)10(17)16-6-8(15)7-20(18,19)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,16,17)/b8-7+
InChIKeyYHNVTVMWTBWOFC-BQYQJAHWSA-N
MW419.16 g/mol
LogP2.42
Rot. Bonds4

About N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide

N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 10862682) has the molecular formula C11H9F3INO3S and a molecular weight of 419.16 g/mol. Its IUPAC name is N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID10862682
Molecular FormulaC11H9F3INO3S
Molecular Weight419.16 g/mol
Exact Mass418.93
IUPAC NameN-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC/C(I)=C\S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3INO3S/c12-11(13,14)10(17)16-6-8(15)7-20(18,19)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,16,17)/b8-7+
InChIKeyYHNVTVMWTBWOFC-BQYQJAHWSA-N
XLogP2.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-N-propan-2-ylacetamide
CID 3324748
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16196693
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
N-allyl-2-[(4-fluorophenyl)sulfanyl]acetamide
CID 4437853
2-(3,4-difluorophenyl)sulfonyl-N-propylpropanamide
CID 42962651
2-[(4-fluorophenyl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 45497209
N-[3-(3,4-difluorophenyl)sulfonylpropyl]acetamide
CID 75482736
N-[3-(2-fluorophenyl)sulfonylpropyl]acetamide
CID 75482737
2,2,2-trifluoro-N-(2-phenylsulfanylethyl)acetamide
CID 10682054
2-(4-fluorophenyl)sulfonyl-N-methylacetamide
CID 47217433
N-ethyl-2-(4-fluorophenyl)sulfonylacetamide
CID 60777161
3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 69128025

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide (CID 10862682) is N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide is O=C(NC/C(I)=C\S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is YHNVTVMWTBWOFC-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H9F3INO3S/c12-11(13,14)10(17)16-6-8(15)7-20(18,19)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,16,17)/b8-7+.
What are the key properties of N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide?
N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 419.16 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10862682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).