N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide

C12H9ClF3N3O4S — CID 90937958

IUPACN-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cccc(S(=O)(=O)NCl)c2)c1=O
InChIInChI=1S/C12H9ClF3N3O4S/c1-18-9(12(14,15)16)6-10(20)19(11(18)21)7-3-2-4-8(5-7)24(22,23)17-13/h2-6,17H,1H3
InChIKeyVSPAVWYBGWBAIV-UHFFFAOYSA-N
MW383.74 g/mol
LogP0.99
Rot. Bonds3

About N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide

N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide (PubChem CID 90937958) has the molecular formula C12H9ClF3N3O4S and a molecular weight of 383.74 g/mol. Its IUPAC name is N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide
PubChem CID90937958
Molecular FormulaC12H9ClF3N3O4S
Molecular Weight383.74 g/mol
Exact Mass383.00
IUPAC NameN-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cccc(S(=O)(=O)NCl)c2)c1=O
InChIInChI=1S/C12H9ClF3N3O4S/c1-18-9(12(14,15)16)6-10(20)19(11(18)21)7-3-2-4-8(5-7)24(22,23)17-13/h2-6,17H,1H3
InChIKeyVSPAVWYBGWBAIV-UHFFFAOYSA-N
XLogP0.99
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-2-sulfonamide
CID 19604913
1-[4-cyano-3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidine
CID 11582450
3-(3-acetyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009637
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009633
3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20657608
1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 171984821
3-(3-but-2-en-2-yloxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57297712
[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
CID 70222006
1-methyl-3-[3-(1-methylsulfonylethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22119915
3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54248393
3-(3-benzyl-4-chloro-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 173403896

Frequently Asked Questions

What is the IUPAC name of N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide (CID 90937958) is N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide is Cn1c(C(F)(F)F)cc(=O)n(-c2cccc(S(=O)(=O)NCl)c2)c1=O.
What is the InChIKey of N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is VSPAVWYBGWBAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O4S/c1-18-9(12(14,15)16)6-10(20)19(11(18)21)7-3-2-4-8(5-7)24(22,23)17-13/h2-6,17H,1H3.
What are the key properties of N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide?
N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 383.74 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 90937958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).