2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate

C13H16F3NO5S2 — CID 44632313

IUPAC2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
SMILESC=CCN(CCOS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16F3NO5S2/c1-3-8-17(9-10-22-24(20,21)13(14,15)16)23(18,19)12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3
InChIKeyUNNRDKJBXOOWMH-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.04
Rot. Bonds8

About 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate (PubChem CID 44632313) has the molecular formula C13H16F3NO5S2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
PubChem CID44632313
Molecular FormulaC13H16F3NO5S2
Molecular Weight387.40 g/mol
Exact Mass387.04
IUPAC Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
SMILESC=CCN(CCOS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16F3NO5S2/c1-3-8-17(9-10-22-24(20,21)13(14,15)16)23(18,19)12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3
InChIKeyUNNRDKJBXOOWMH-UHFFFAOYSA-N
XLogP2.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
N,N-bis(prop-2-enyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154273
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102357733
2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate
CID 141138384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate (CID 44632313) is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate is C=CCN(CCOS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate?
The InChIKey is UNNRDKJBXOOWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO5S2/c1-3-8-17(9-10-22-24(20,21)13(14,15)16)23(18,19)12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3.
What are the key properties of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate?
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate has a molecular weight of 387.40 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 44632313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).