N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide

C17H18F3N3O4S — CID 46519793

IUPACN-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(Cc1cc(=O)n(C)c(=O)n1C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O4S/c1-4-8-23(11-13-10-15(24)22(3)16(25)21(13)2)28(26,27)14-7-5-6-12(9-14)17(18,19)20/h4-7,9-10H,1,8,11H2,2-3H3
InChIKeyLVHFDJQXCJERBJ-UHFFFAOYSA-N
MW417.41 g/mol
LogP1.48
Rot. Bonds6

About N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide

N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 46519793) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID46519793
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC NameN-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(Cc1cc(=O)n(C)c(=O)n1C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O4S/c1-4-8-23(11-13-10-15(24)22(3)16(25)21(13)2)28(26,27)14-7-5-6-12(9-14)17(18,19)20/h4-7,9-10H,1,8,11H2,2-3H3
InChIKeyLVHFDJQXCJERBJ-UHFFFAOYSA-N
XLogP1.48
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxo-2-piperidin-1-ylethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 112788097
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
4-methoxy-N-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787907
N-benzyl-2-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649751
N,N-bis(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 31010892
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 79378419
N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 21176284
N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 4986715
N-[(4-tert-butylphenyl)methyl]-N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42697576
2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide
CID 134045256
4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 100516677
6-amino-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 91669634

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide (CID 46519793) is N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide is C=CCN(Cc1cc(=O)n(C)c(=O)n1C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LVHFDJQXCJERBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c1-4-8-23(11-13-10-15(24)22(3)16(25)21(13)2)28(26,27)14-7-5-6-12(9-14)17(18,19)20/h4-7,9-10H,1,8,11H2,2-3H3.
What are the key properties of N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 417.41 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46519793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).